Molecule SMILES: N=C1OC=C(C=O)C=C1
Rotational constants A, B, C (GHz): 5.14858, 1.04396, 0.86797
Dipole moment mu (Debye): 2.2724
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1230.9536
Zero-point vibrational energy (Hartree): 0.101866
Internal energy at 0 K (Hartree): -436.732236
Internal energy at 298.15 K (Hartree): -436.724915
Enthalpy at 298.15 K (Hartree): -436.723971
Free energy at 298.15 K (Hartree): -436.764343
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1529.37748498
Atomization energy at 298.15 K (kcal/mol): -1537.2269950611
Atomization enthalpy at 298.15 K (kcal/mol): -1544.930923054
Atomization free energy at 298.15 K (kcal/mol): -1433.133292105