Molecule SMILES: CCOC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.19506, 1.063, 0.84489
Dipole moment mu (Debye): 3.6146
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1374.8694
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -439.113521
Internal energy at 298.15 K (Hartree): -439.104443
Enthalpy at 298.15 K (Hartree): -439.103499
Free energy at 298.15 K (Hartree): -439.148362
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1767.9520142171
Atomization energy at 298.15 K (kcal/mol): -1778.2532019611
Atomization enthalpy at 298.15 K (kcal/mol): -1788.329113974
Atomization free energy at 298.15 K (kcal/mol): -1646.6815074041