Molecule SMILES: N=C1OC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.19599, 1.47077, 1.46323
Dipole moment mu (Debye): 4.0371
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 932.9333
Zero-point vibrational energy (Hartree): 0.101398
Internal energy at 0 K (Hartree): -473.815214
Internal energy at 298.15 K (Hartree): -473.808305
Enthalpy at 298.15 K (Hartree): -473.80736
Free energy at 298.15 K (Hartree): -473.846884
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1444.7710740191
Atomization energy at 298.15 K (kcal/mol): -1452.8784902991
Atomization enthalpy at 298.15 K (kcal/mol): -1460.581790783
Atomization free energy at 298.15 K (kcal/mol): -1347.996636039