Molecule SMILES: COC12C(O)C1C1NC21
Rotational constants A, B, C (GHz): 2.56967, 1.52754, 1.27255
Dipole moment mu (Debye): 2.9732
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1060.816
Zero-point vibrational energy (Hartree): 0.14667
Internal energy at 0 K (Hartree): -438.972501
Internal energy at 298.15 K (Hartree): -438.96433
Enthalpy at 298.15 K (Hartree): -438.963386
Free energy at 298.15 K (Hartree): -439.005186
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1679.4606950371
Atomization energy at 298.15 K (kcal/mol): -1690.3310334441
Atomization enthalpy at 298.15 K (kcal/mol): -1700.406945457
Atomization free energy at 298.15 K (kcal/mol): -1556.83727882