Molecule SMILES: C(CO)N=COCC=O
Rotational constants A, B, C (GHz): 7.79868, 0.46252, 0.45045
Dipole moment mu (Debye): 2.8643
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 2327.1335
Zero-point vibrational energy (Hartree): 0.143915
Internal energy at 0 K (Hartree): -476.209849
Internal energy at 298.15 K (Hartree): -476.199441
Enthalpy at 298.15 K (Hartree): -476.198496
Free energy at 298.15 K (Hartree): -476.248347
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1691.7228484061
Atomization energy at 298.15 K (kcal/mol): -1701.188821671
Atomization enthalpy at 298.15 K (kcal/mol): -1711.264106175
Atomization free energy at 298.15 K (kcal/mol): -1572.491118334