Molecule SMILES: CC1(C)NC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.0868, 1.56538, 1.07057
Dipole moment mu (Debye): 3.3272
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1173.9454
Zero-point vibrational energy (Hartree): 0.143581
Internal energy at 0 K (Hartree): -401.904302
Internal energy at 298.15 K (Hartree): -401.894406
Enthalpy at 298.15 K (Hartree): -401.893462
Free energy at 298.15 K (Hartree): -401.938706
Heat capacity at 298.15 K (cal/mol K): 36.344
Atomization energy at 0 K (kcal/mol): -1773.341061509
Atomization energy at 298.15 K (kcal/mol): -1783.1295744001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.205486413
Atomization free energy at 298.15 K (kcal/mol): -1652.0523569351