Molecule SMILES: NC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 3.72975, 1.42853, 1.2281
Dipole moment mu (Debye): 5.2615
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 964.7016
Zero-point vibrational energy (Hartree): 0.093291
Internal energy at 0 K (Hartree): -435.74582
Internal energy at 298.15 K (Hartree): -435.73769
Enthalpy at 298.15 K (Hartree): -435.736746
Free energy at 298.15 K (Hartree): -435.77958
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1305.073765421
Atomization energy at 298.15 K (kcal/mol): -1311.525812959
Atomization enthalpy at 298.15 K (kcal/mol): -1318.637372456
Atomization free energy at 298.15 K (kcal/mol): -1218.737939656