Molecule SMILES: CC1CC(O)C2(C)NC12
Rotational constants A, B, C (GHz): 2.52405, 1.4396, 1.10313
Dipole moment mu (Debye): 2.2168
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1202.3974
Zero-point vibrational energy (Hartree): 0.194926
Internal energy at 0 K (Hartree): -404.349059
Internal energy at 298.15 K (Hartree): -404.339924
Enthalpy at 298.15 K (Hartree): -404.33898
Free energy at 298.15 K (Hartree): -404.382362
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -2051.7448419941
Atomization energy at 298.15 K (kcal/mol): -2065.56510021
Atomization enthalpy at 298.15 K (kcal/mol): -2078.012996243
Atomization free energy at 298.15 K (kcal/mol): -1903.023326467