Molecule SMILES: OC1CC(=N)OC1C=O
Rotational constants A, B, C (GHz): 2.80346, 1.36655, 1.09847
Dipole moment mu (Debye): 2.1242
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1097.4701
Zero-point vibrational energy (Hartree): 0.123911
Internal energy at 0 K (Hartree): -475.042862
Internal energy at 298.15 K (Hartree): -475.034738
Enthalpy at 298.15 K (Hartree): -475.033794
Free energy at 298.15 K (Hartree): -475.076196
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1587.2796229371
Atomization energy at 298.15 K (kcal/mol): -1596.4017212701
Atomization enthalpy at 298.15 K (kcal/mol): -1605.2916412731
Atomization free energy at 298.15 K (kcal/mol): -1478.178398161