Molecule SMILES: OCC1N=COC1C=O
Rotational constants A, B, C (GHz): 2.46918, 1.41944, 1.0402
Dipole moment mu (Debye): 2.1732
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1128.6018
Zero-point vibrational energy (Hartree): 0.124016
Internal energy at 0 K (Hartree): -475.028656
Internal energy at 298.15 K (Hartree): -475.020292
Enthalpy at 298.15 K (Hartree): -475.019347
Free energy at 298.15 K (Hartree): -475.062645
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1578.3652300831
Atomization energy at 298.15 K (kcal/mol): -1587.336726256
Atomization enthalpy at 298.15 K (kcal/mol): -1596.22601875
Atomization free energy at 298.15 K (kcal/mol): -1469.675023702