Molecule SMILES: C1C=CCN=COC1=O
Rotational constants A, B, C (GHz): 2.21002, 1.98598, 1.35556
Dipole moment mu (Debye): 2.7144
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 966.8951
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -437.907463
Internal energy at 298.15 K (Hartree): -437.899772
Enthalpy at 298.15 K (Hartree): -437.898828
Free energy at 298.15 K (Hartree): -437.939913
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1638.9913846091
Atomization energy at 298.15 K (kcal/mol): -1648.385821848
Atomization enthalpy at 298.15 K (kcal/mol): -1657.275741851
Atomization free energy at 298.15 K (kcal/mol): -1529.591465549