Molecule SMILES: N=C1OCC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.17191, 1.73031, 1.0042
Dipole moment mu (Debye): 3.7315
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1094.724
Zero-point vibrational energy (Hartree): 0.099171
Internal energy at 0 K (Hartree): -473.85539
Internal energy at 298.15 K (Hartree): -473.847136
Enthalpy at 298.15 K (Hartree): -473.846191
Free energy at 298.15 K (Hartree): -473.89023
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1469.9818756031
Atomization energy at 298.15 K (kcal/mol): -1477.245292278
Atomization enthalpy at 298.15 K (kcal/mol): -1484.948592762
Atomization free energy at 298.15 K (kcal/mol): -1375.196641153