Molecule SMILES: COCC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.17177, 0.94578, 0.82287
Dipole moment mu (Debye): 2.6567
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1422.3532
Zero-point vibrational energy (Hartree): 0.145995
Internal energy at 0 K (Hartree): -476.221238
Internal energy at 298.15 K (Hartree): -476.2115
Enthalpy at 298.15 K (Hartree): -476.210556
Free energy at 298.15 K (Hartree): -476.256747
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1698.8695484071
Atomization energy at 298.15 K (kcal/mol): -1708.7559527021
Atomization enthalpy at 298.15 K (kcal/mol): -1718.8318647151
Atomization free energy at 298.15 K (kcal/mol): -1577.7621939341