Molecule SMILES: CC12CC1(C=O)C1NC21
Rotational constants A, B, C (GHz): 2.58885, 1.61469, 1.35848
Dipole moment mu (Debye): 3.8737
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1014.3829
Zero-point vibrational energy (Hartree): 0.14714
Internal energy at 0 K (Hartree): -401.90312
Internal energy at 298.15 K (Hartree): -401.894985
Enthalpy at 298.15 K (Hartree): -401.894041
Free energy at 298.15 K (Hartree): -401.935571
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1772.5993458711
Atomization energy at 298.15 K (kcal/mol): -1783.4929021111
Atomization enthalpy at 298.15 K (kcal/mol): -1793.568814124
Atomization free energy at 298.15 K (kcal/mol): -1650.08511622