Molecule SMILES: CN1CC(C1)C#CC=O
Rotational constants A, B, C (GHz): 5.37894, 0.59448, 0.58258
Dipole moment mu (Debye): 3.4294
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1904.5982
Zero-point vibrational energy (Hartree): 0.145875
Internal energy at 0 K (Hartree): -401.898181
Internal energy at 298.15 K (Hartree): -401.888624
Enthalpy at 298.15 K (Hartree): -401.88768
Free energy at 298.15 K (Hartree): -401.934955
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1769.5000789201
Atomization energy at 298.15 K (kcal/mol): -1779.5013173621
Atomization enthalpy at 298.15 K (kcal/mol): -1789.577229375
Atomization free energy at 298.15 K (kcal/mol): -1649.698570676