Molecule SMILES: N=C1OC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.10898, 1.5405, 1.03009
Dipole moment mu (Debye): 2.3663
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.1276
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1034.1822
Zero-point vibrational energy (Hartree): 0.077801
Internal energy at 0 K (Hartree): -472.677028
Internal energy at 298.15 K (Hartree): -472.669879
Enthalpy at 298.15 K (Hartree): -472.668934
Free energy at 298.15 K (Hartree): -472.709409
Heat capacity at 298.15 K (cal/mol K): 25.932
Atomization energy at 0 K (kcal/mol): -1358.4007352591
Atomization energy at 298.15 K (kcal/mol): -1364.580443891
Atomization enthalpy at 298.15 K (kcal/mol): -1371.097752365
Atomization free energy at 298.15 K (kcal/mol): -1275.44341795