Molecule SMILES: CC12CC3N1C3(C2)C=O
Rotational constants A, B, C (GHz): 4.03075, 1.23998, 1.1379
Dipole moment mu (Debye): 3.9607
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1117.3507
Zero-point vibrational energy (Hartree): 0.146848
Internal energy at 0 K (Hartree): -401.909153
Internal energy at 298.15 K (Hartree): -401.901089
Enthalpy at 298.15 K (Hartree): -401.900144
Free energy at 298.15 K (Hartree): -401.941687
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1776.385107668
Atomization energy at 298.15 K (kcal/mol): -1787.3232170471
Atomization enthalpy at 298.15 K (kcal/mol): -1797.398501551
Atomization free energy at 298.15 K (kcal/mol): -1653.922961264