Molecule SMILES: CC1CC1(NC=O)C#C
Rotational constants A, B, C (GHz): 1.77566, 1.59654, 1.04871
Dipole moment mu (Debye): 3.4362
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1214.9978
Zero-point vibrational energy (Hartree): 0.145144
Internal energy at 0 K (Hartree): -401.92629
Internal energy at 298.15 K (Hartree): -401.916617
Enthalpy at 298.15 K (Hartree): -401.915673
Free energy at 298.15 K (Hartree): -401.961095
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1787.138729401
Atomization energy at 298.15 K (kcal/mol): -1797.067176799
Atomization enthalpy at 298.15 K (kcal/mol): -1807.1430888121
Atomization free energy at 298.15 K (kcal/mol): -1666.101655936