Molecule SMILES: CC1(O)C2NC11COC21
Rotational constants A, B, C (GHz): 2.67572, 1.855, 1.4973
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 941.7774
Zero-point vibrational energy (Hartree): 0.145747
Internal energy at 0 K (Hartree): -438.906254
Internal energy at 298.15 K (Hartree): -438.898277
Enthalpy at 298.15 K (Hartree): -438.897333
Free energy at 298.15 K (Hartree): -438.938013
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1637.890106314
Atomization energy at 298.15 K (kcal/mol): -1648.882181467
Atomization enthalpy at 298.15 K (kcal/mol): -1658.95809348
Atomization free energy at 298.15 K (kcal/mol): -1514.685616763