Molecule SMILES: CN1CC1(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.15487, 1.61021, 1.07829
Dipole moment mu (Debye): 3.5967
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1141.1858
Zero-point vibrational energy (Hartree): 0.13368
Internal energy at 0 K (Hartree): -417.975467
Internal energy at 298.15 K (Hartree): -417.965985
Enthalpy at 298.15 K (Hartree): -417.965041
Free energy at 298.15 K (Hartree): -418.009517
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1669.39356815
Atomization energy at 298.15 K (kcal/mol): -1678.5526895141
Atomization enthalpy at 298.15 K (kcal/mol): -1688.035605522
Atomization free energy at 298.15 K (kcal/mol): -1554.2600993571