Molecule SMILES: CC1C(C)N1C(=O)C#C
Rotational constants A, B, C (GHz): 2.45105, 1.40038, 1.04291
Dipole moment mu (Debye): 3.7102
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1189.9627
Zero-point vibrational energy (Hartree): 0.144646
Internal energy at 0 K (Hartree): -401.916315
Internal energy at 298.15 K (Hartree): -401.906521
Enthalpy at 298.15 K (Hartree): -401.905577
Free energy at 298.15 K (Hartree): -401.950995
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1780.879327126
Atomization energy at 298.15 K (kcal/mol): -1790.7318459351
Atomization enthalpy at 298.15 K (kcal/mol): -1800.807757948
Atomization free energy at 298.15 K (kcal/mol): -1659.763815036