Molecule SMILES: OCC1N=COCC1=O
Rotational constants A, B, C (GHz): 2.55849, 1.44403, 0.96069
Dipole moment mu (Debye): 3.0824
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1161.1951
Zero-point vibrational energy (Hartree): 0.124411
Internal energy at 0 K (Hartree): -475.036745
Internal energy at 298.15 K (Hartree): -475.028338
Enthalpy at 298.15 K (Hartree): -475.027394
Free energy at 298.15 K (Hartree): -475.071512
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1583.441150384
Atomization energy at 298.15 K (kcal/mol): -1592.3856636701
Atomization enthalpy at 298.15 K (kcal/mol): -1601.275583673
Atomization free energy at 298.15 K (kcal/mol): -1475.239146005