Molecule SMILES: OC1CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.60766, 1.79465, 1.43997
Dipole moment mu (Debye): 2.2552
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 883.7566
Zero-point vibrational energy (Hartree): 0.14414
Internal energy at 0 K (Hartree): -400.977598
Internal energy at 298.15 K (Hartree): -400.970355
Enthalpy at 298.15 K (Hartree): -400.969411
Free energy at 298.15 K (Hartree): -401.009063
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1586.5071593581
Atomization energy at 298.15 K (kcal/mol): -1597.070645864
Atomization enthalpy at 298.15 K (kcal/mol): -1606.554189381
Atomization free energy at 298.15 K (kcal/mol): -1472.245300566