Molecule SMILES: CC1CC(O)C2C1N2C
Rotational constants A, B, C (GHz): 2.10669, 1.61159, 1.21158
Dipole moment mu (Debye): 2.2505
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1156.6803
Zero-point vibrational energy (Hartree): 0.194195
Internal energy at 0 K (Hartree): -404.325803
Internal energy at 298.15 K (Hartree): -404.316458
Enthalpy at 298.15 K (Hartree): -404.315514
Free energy at 298.15 K (Hartree): -404.359746
Heat capacity at 298.15 K (cal/mol K): 35.595
Atomization energy at 0 K (kcal/mol): -2037.1514926901
Atomization energy at 298.15 K (kcal/mol): -2050.8399740161
Atomization enthalpy at 298.15 K (kcal/mol): -2063.287870049
Atomization free energy at 298.15 K (kcal/mol): -1888.831582923