Molecule SMILES: CN1C(C#C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.64528, 1.17768, 1.04198
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1223.4467
Zero-point vibrational energy (Hartree): 0.143332
Internal energy at 0 K (Hartree): -401.895864
Internal energy at 298.15 K (Hartree): -401.885843
Enthalpy at 298.15 K (Hartree): -401.884899
Free energy at 298.15 K (Hartree): -401.930629
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1768.0461405671
Atomization energy at 298.15 K (kcal/mol): -1777.7562148331
Atomization enthalpy at 298.15 K (kcal/mol): -1787.832126846
Atomization free energy at 298.15 K (kcal/mol): -1646.983966742