Molecule SMILES: N=COC(=O)C=O
Rotational constants A, B, C (GHz): 9.27822, 1.42431, 1.23476
Dipole moment mu (Debye): 2.0651
Isotropic polarizability alpha (Bohr^3): 48.04
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 862.1107
Zero-point vibrational energy (Hartree): 0.064543
Internal energy at 0 K (Hartree): -396.470299
Internal energy at 298.15 K (Hartree): -396.463344
Enthalpy at 298.15 K (Hartree): -396.4624
Free energy at 298.15 K (Hartree): -396.502059
Heat capacity at 298.15 K (cal/mol K): 22.343
Atomization energy at 0 K (kcal/mol): -1036.372529094
Atomization energy at 298.15 K (kcal/mol): -1040.895613966
Atomization enthalpy at 298.15 K (kcal/mol): -1046.228812957
Atomization free energy at 298.15 K (kcal/mol): -971.279765506