Molecule SMILES: OCC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.96363, 1.1286, 0.90738
Dipole moment mu (Debye): 2.6302
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1252.5419
Zero-point vibrational energy (Hartree): 0.12292
Internal energy at 0 K (Hartree): -475.016112
Internal energy at 298.15 K (Hartree): -475.00741
Enthalpy at 298.15 K (Hartree): -475.006466
Free energy at 298.15 K (Hartree): -475.050336
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1570.4937571871
Atomization energy at 298.15 K (kcal/mol): -1579.253155318
Atomization enthalpy at 298.15 K (kcal/mol): -1588.143075321
Atomization free energy at 298.15 K (kcal/mol): -1461.9510154211