Molecule SMILES: CC1(C)CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.62552, 1.36225, 1.21599
Dipole moment mu (Debye): 2.2798
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1159.926
Zero-point vibrational energy (Hartree): 0.194775
Internal energy at 0 K (Hartree): -404.343086
Internal energy at 298.15 K (Hartree): -404.334091
Enthalpy at 298.15 K (Hartree): -404.333147
Free energy at 298.15 K (Hartree): -404.376137
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -2047.9967307371
Atomization energy at 298.15 K (kcal/mol): -2061.9048402131
Atomization enthalpy at 298.15 K (kcal/mol): -2074.352736246
Atomization free energy at 298.15 K (kcal/mol): -1899.1170829421