Molecule SMILES: N=C1OCC(CC=O)O1
Rotational constants A, B, C (GHz): 3.64993, 0.97998, 0.83611
Dipole moment mu (Debye): 3.8771
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1326.8321
Zero-point vibrational energy (Hartree): 0.12387
Internal energy at 0 K (Hartree): -475.048116
Internal energy at 298.15 K (Hartree): -475.039731
Enthalpy at 298.15 K (Hartree): -475.038787
Free energy at 298.15 K (Hartree): -475.082749
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1590.5765552231
Atomization energy at 298.15 K (kcal/mol): -1599.534873707
Atomization enthalpy at 298.15 K (kcal/mol): -1608.42479371
Atomization free energy at 298.15 K (kcal/mol): -1482.290464638