Molecule SMILES: C1C(=NO)C(=O)OCO1
Rotational constants A, B, C (GHz): 2.99648, 1.46709, 1.01436
Dipole moment mu (Debye): 3.3154
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1084.1505
Zero-point vibrational energy (Hartree): 0.101136
Internal energy at 0 K (Hartree): -510.932554
Internal energy at 298.15 K (Hartree): -510.924859
Enthalpy at 298.15 K (Hartree): -510.923915
Free energy at 298.15 K (Hartree): -510.965537
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1381.727127316
Atomization energy at 298.15 K (kcal/mol): -1389.340694013
Atomization enthalpy at 298.15 K (kcal/mol): -1397.0446220061
Atomization free energy at 298.15 K (kcal/mol): -1285.520584981