Molecule SMILES: CC12CC(O1)C1NC1C2
Rotational constants A, B, C (GHz): 3.16146, 1.64351, 1.4091
Dipole moment mu (Debye): 2.8818
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 997.5839
Zero-point vibrational energy (Hartree): 0.173009
Internal energy at 0 K (Hartree): -403.118659
Internal energy at 298.15 K (Hartree): -403.111304
Enthalpy at 298.15 K (Hartree): -403.11036
Free energy at 298.15 K (Hartree): -403.149861
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1907.509388308
Atomization energy at 298.15 K (kcal/mol): -1920.6695070561
Atomization enthalpy at 298.15 K (kcal/mol): -1931.931411079
Atomization free energy at 298.15 K (kcal/mol): -1770.840438144