Molecule SMILES: N=C1OCC(O1)C=O
Rotational constants A, B, C (GHz): 4.7141, 1.51173, 1.34494
Dipole moment mu (Debye): 2.6155
Isotropic polarizability alpha (Bohr^3): 55.47
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 888.6452
Zero-point vibrational energy (Hartree): 0.09537
Internal energy at 0 K (Hartree): -435.756849
Internal energy at 298.15 K (Hartree): -435.749838
Enthalpy at 298.15 K (Hartree): -435.748894
Free energy at 298.15 K (Hartree): -435.789019
Heat capacity at 298.15 K (cal/mol K): 24.431
Atomization energy at 0 K (kcal/mol): -1311.994562182
Atomization energy at 298.15 K (kcal/mol): -1319.148792291
Atomization enthalpy at 298.15 K (kcal/mol): -1326.260351788
Atomization free energy at 298.15 K (kcal/mol): -1224.660997107