Molecule SMILES: CCN1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.77819, 0.89154, 0.84977
Dipole moment mu (Debye): 1.6902
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1430.6868
Zero-point vibrational energy (Hartree): 0.144859
Internal energy at 0 K (Hartree): -401.894811
Internal energy at 298.15 K (Hartree): -401.885219
Enthalpy at 298.15 K (Hartree): -401.884275
Free energy at 298.15 K (Hartree): -401.929894
Heat capacity at 298.15 K (cal/mol K): 34.504
Atomization energy at 0 K (kcal/mol): -1767.38537359
Atomization energy at 298.15 K (kcal/mol): -1777.3646492171
Atomization enthalpy at 298.15 K (kcal/mol): -1787.44056123
Atomization free energy at 298.15 K (kcal/mol): -1646.522747627