Molecule SMILES: CC12CC3N1C2C3=O
Rotational constants A, B, C (GHz): 4.865, 1.81837, 1.61908
Dipole moment mu (Debye): 3.3099
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 812.8012
Zero-point vibrational energy (Hartree): 0.11913
Internal energy at 0 K (Hartree): -362.628066
Internal energy at 298.15 K (Hartree): -362.621472
Enthalpy at 298.15 K (Hartree): -362.620528
Free energy at 298.15 K (Hartree): -362.658565
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1504.191156247
Atomization energy at 298.15 K (kcal/mol): -1513.385418115
Atomization enthalpy at 298.15 K (kcal/mol): -1521.682969622
Atomization free energy at 298.15 K (kcal/mol): -1402.9501092051