Molecule SMILES: COC1CC(C)C2NC12
Rotational constants A, B, C (GHz): 3.01719, 1.17753, 0.95955
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1319.607
Zero-point vibrational energy (Hartree): 0.194936
Internal energy at 0 K (Hartree): -404.328107
Internal energy at 298.15 K (Hartree): -404.319032
Enthalpy at 298.15 K (Hartree): -404.318087
Free energy at 298.15 K (Hartree): -404.361918
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -2038.5972734261
Atomization energy at 298.15 K (kcal/mol): -2052.4551821821
Atomization enthalpy at 298.15 K (kcal/mol): -2064.902450706
Atomization free energy at 298.15 K (kcal/mol): -1890.194532471