Molecule SMILES: N=COC1CC1C=O
Rotational constants A, B, C (GHz): 3.12974, 1.40641, 1.05341
Dipole moment mu (Debye): 3.444
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1083.521
Zero-point vibrational energy (Hartree): 0.117012
Internal energy at 0 K (Hartree): -399.783905
Internal energy at 298.15 K (Hartree): -399.775764
Enthalpy at 298.15 K (Hartree): -399.77482
Free energy at 298.15 K (Hartree): -399.817649
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1465.305678535
Atomization energy at 298.15 K (kcal/mol): -1473.528556471
Atomization enthalpy at 298.15 K (kcal/mol): -1481.826107978
Atomization free energy at 298.15 K (kcal/mol): -1365.844874526