Molecule SMILES: CC12CC1N1CC21C=O
Rotational constants A, B, C (GHz): 2.89156, 1.54921, 1.16142
Dipole moment mu (Debye): 3.9559
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1074.1156
Zero-point vibrational energy (Hartree): 0.146144
Internal energy at 0 K (Hartree): -401.871204
Internal energy at 298.15 K (Hartree): -401.86303
Enthalpy at 298.15 K (Hartree): -401.862086
Free energy at 298.15 K (Hartree): -401.903664
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1752.571768627
Atomization energy at 298.15 K (kcal/mol): -1763.440852016
Atomization enthalpy at 298.15 K (kcal/mol): -1773.516764029
Atomization free energy at 298.15 K (kcal/mol): -1630.063186557