Molecule SMILES: N=C1COC(CO1)C=O
Rotational constants A, B, C (GHz): 4.41267, 1.04552, 0.87239
Dipole moment mu (Debye): 0.9607
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1253.6686
Zero-point vibrational energy (Hartree): 0.123751
Internal energy at 0 K (Hartree): -475.02712
Internal energy at 298.15 K (Hartree): -475.018857
Enthalpy at 298.15 K (Hartree): -475.017912
Free energy at 298.15 K (Hartree): -475.060853
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1577.4013762591
Atomization energy at 298.15 K (kcal/mol): -1586.436250841
Atomization enthalpy at 298.15 K (kcal/mol): -1595.325543335
Atomization free energy at 298.15 K (kcal/mol): -1468.5505275741