Molecule SMILES: CN1CC(C1)(C=O)C#C
Rotational constants A, B, C (GHz): 2.18098, 1.41155, 0.99773
Dipole moment mu (Debye): 1.4997
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1229.0013
Zero-point vibrational energy (Hartree): 0.144531
Internal energy at 0 K (Hartree): -401.891292
Internal energy at 298.15 K (Hartree): -401.881783
Enthalpy at 298.15 K (Hartree): -401.880839
Free energy at 298.15 K (Hartree): -401.926183
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1765.1771694191
Atomization energy at 298.15 K (kcal/mol): -1775.208528293
Atomization enthalpy at 298.15 K (kcal/mol): -1785.284440306
Atomization free energy at 298.15 K (kcal/mol): -1644.194061728