Molecule SMILES: CC12CC1(CO)C1NC21
Rotational constants A, B, C (GHz): 2.43231, 1.45781, 1.17812
Dipole moment mu (Debye): 2.2702
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1138.8129
Zero-point vibrational energy (Hartree): 0.170763
Internal energy at 0 K (Hartree): -403.082169
Internal energy at 298.15 K (Hartree): -403.073324
Enthalpy at 298.15 K (Hartree): -403.072379
Free energy at 298.15 K (Hartree): -403.115679
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1884.6115848981
Atomization energy at 298.15 K (kcal/mol): -1896.8367152361
Atomization enthalpy at 298.15 K (kcal/mol): -1908.09799175
Atomization free energy at 298.15 K (kcal/mol): -1749.3909255061