Molecule SMILES: CC12CN3C1C2CC3=O
Rotational constants A, B, C (GHz): 3.95607, 1.40473, 1.24251
Dipole moment mu (Debye): 4.1902
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1037.8982
Zero-point vibrational energy (Hartree): 0.148562
Internal energy at 0 K (Hartree): -401.934918
Internal energy at 298.15 K (Hartree): -401.9275
Enthalpy at 298.15 K (Hartree): -401.926556
Free energy at 298.15 K (Hartree): -401.966588
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1792.552877053
Atomization energy at 298.15 K (kcal/mol): -1803.8963572461
Atomization enthalpy at 298.15 K (kcal/mol): -1813.972269259
Atomization free energy at 298.15 K (kcal/mol): -1669.548562873