Molecule SMILES: N=C1OCC=C1C=O
Rotational constants A, B, C (GHz): 3.6773, 1.80757, 1.22116
Dipole moment mu (Debye): 3.5818
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 908.7793
Zero-point vibrational energy (Hartree): 0.095932
Internal energy at 0 K (Hartree): -398.6304
Internal energy at 298.15 K (Hartree): -398.623555
Enthalpy at 298.15 K (Hartree): -398.622611
Free energy at 298.15 K (Hartree): -398.661746
Heat capacity at 298.15 K (cal/mol K): 24.55
Atomization energy at 0 K (kcal/mol): -1369.322529404
Atomization energy at 298.15 K (kcal/mol): -1376.581553516
Atomization enthalpy at 298.15 K (kcal/mol): -1383.693113013
Atomization free energy at 298.15 K (kcal/mol): -1281.727920585