Molecule SMILES: CC1C(C)C(=O)C=C1N
Rotational constants A, B, C (GHz): 2.33736, 1.52828, 1.00873
Dipole moment mu (Debye): 5.7949
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1206.5476
Zero-point vibrational energy (Hartree): 0.171182
Internal energy at 0 K (Hartree): -403.205672
Internal energy at 298.15 K (Hartree): -403.196319
Enthalpy at 298.15 K (Hartree): -403.195375
Free energy at 298.15 K (Hartree): -403.239492
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -1962.1108289251
Atomization energy at 298.15 K (kcal/mol): -1974.0171846911
Atomization enthalpy at 298.15 K (kcal/mol): -1985.279088714
Atomization free energy at 298.15 K (kcal/mol): -1827.084697323