Molecule SMILES: OCC1=CNC(=O)C1O
Rotational constants A, B, C (GHz): 3.29846, 1.15096, 0.89027
Dipole moment mu (Debye): 2.0067
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1240.2168
Zero-point vibrational energy (Hartree): 0.123971
Internal energy at 0 K (Hartree): -475.049348
Internal energy at 298.15 K (Hartree): -475.040545
Enthalpy at 298.15 K (Hartree): -475.0396
Free energy at 298.15 K (Hartree): -475.08314
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1591.3496463111
Atomization energy at 298.15 K (kcal/mol): -1600.0456660331
Atomization enthalpy at 298.15 K (kcal/mol): -1608.9349585271
Atomization free energy at 298.15 K (kcal/mol): -1482.535820657