Molecule SMILES: N=COC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.20867, 1.21273, 0.97848
Dipole moment mu (Debye): 3.9929
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1161.1818
Zero-point vibrational energy (Hartree): 0.098893
Internal energy at 0 K (Hartree): -473.771018
Internal energy at 298.15 K (Hartree): -473.762953
Enthalpy at 298.15 K (Hartree): -473.762008
Free energy at 298.15 K (Hartree): -473.804972
Heat capacity at 298.15 K (cal/mol K): 28.122
Atomization energy at 0 K (kcal/mol): -1417.0376862551
Atomization energy at 298.15 K (kcal/mol): -1424.419702131
Atomization enthalpy at 298.15 K (kcal/mol): -1432.123002615
Atomization free energy at 298.15 K (kcal/mol): -1321.696478831