Molecule SMILES: N=C1COCC(O1)C=O
Rotational constants A, B, C (GHz): 3.20661, 1.20422, 0.90862
Dipole moment mu (Debye): 0.5031
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1214.4067
Zero-point vibrational energy (Hartree): 0.123659
Internal energy at 0 K (Hartree): -475.027
Internal energy at 298.15 K (Hartree): -475.018715
Enthalpy at 298.15 K (Hartree): -475.017771
Free energy at 298.15 K (Hartree): -475.061019
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1577.326075179
Atomization energy at 298.15 K (kcal/mol): -1586.3471445631
Atomization enthalpy at 298.15 K (kcal/mol): -1595.237064566
Atomization free energy at 298.15 K (kcal/mol): -1468.654694068