Molecule SMILES: CC12CC3N1C(C2)C3=O
Rotational constants A, B, C (GHz): 3.7788, 1.4676, 1.28949
Dipole moment mu (Debye): 2.9387
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1012.5092
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -401.918159
Internal energy at 298.15 K (Hartree): -401.910753
Enthalpy at 298.15 K (Hartree): -401.909809
Free energy at 298.15 K (Hartree): -401.949718
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1782.036453722
Atomization energy at 298.15 K (kcal/mol): -1793.3874640231
Atomization enthalpy at 298.15 K (kcal/mol): -1803.463376036
Atomization free energy at 298.15 K (kcal/mol): -1658.9624860431