Molecule SMILES: CN1CCC1C#CC=O
Rotational constants A, B, C (GHz): 4.13283, 0.69333, 0.61761
Dipole moment mu (Debye): 3.9867
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1773.8361
Zero-point vibrational energy (Hartree): 0.145758
Internal energy at 0 K (Hartree): -401.898262
Internal energy at 298.15 K (Hartree): -401.888714
Enthalpy at 298.15 K (Hartree): -401.88777
Free energy at 298.15 K (Hartree): -401.93411
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1769.550907149
Atomization energy at 298.15 K (kcal/mol): -1779.5577931721
Atomization enthalpy at 298.15 K (kcal/mol): -1789.633705185
Atomization free energy at 298.15 K (kcal/mol): -1649.168325571