Molecule SMILES: C1C=CCOC(=N1)C=O
Rotational constants A, B, C (GHz): 3.40271, 1.25924, 0.94057
Dipole moment mu (Debye): 3.8575
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1192.6747
Zero-point vibrational energy (Hartree): 0.124056
Internal energy at 0 K (Hartree): -437.888212
Internal energy at 298.15 K (Hartree): -437.880021
Enthalpy at 298.15 K (Hartree): -437.879076
Free energy at 298.15 K (Hartree): -437.92186
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1626.9112088501
Atomization energy at 298.15 K (kcal/mol): -1635.9918915891
Atomization enthalpy at 298.15 K (kcal/mol): -1644.881184083
Atomization free energy at 298.15 K (kcal/mol): -1518.263045572