Molecule SMILES: OC12CC1(NC2=O)C#C
Rotational constants A, B, C (GHz): 2.76386, 1.39333, 1.18011
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1052.1936
Zero-point vibrational energy (Hartree): 0.097939
Internal energy at 0 K (Hartree): -436.626687
Internal energy at 298.15 K (Hartree): -436.618135
Enthalpy at 298.15 K (Hartree): -436.617191
Free energy at 298.15 K (Hartree): -436.659668
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1463.144537539
Atomization energy at 298.15 K (kcal/mol): -1470.2215840411
Atomization enthalpy at 298.15 K (kcal/mol): -1477.925512034
Atomization free energy at 298.15 K (kcal/mol): -1367.4487875301