Molecule SMILES: N=C1OC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.53518, 1.32605, 0.96433
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1124.5913
Zero-point vibrational energy (Hartree): 0.102373
Internal energy at 0 K (Hartree): -436.714806
Internal energy at 298.15 K (Hartree): -436.707489
Enthalpy at 298.15 K (Hartree): -436.706545
Free energy at 298.15 K (Hartree): -436.747313
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1518.4400031101
Atomization energy at 298.15 K (kcal/mol): -1526.2920232271
Atomization enthalpy at 298.15 K (kcal/mol): -1533.99595122
Atomization free energy at 298.15 K (kcal/mol): -1422.4468138351