Molecule SMILES: CCCc1coc(=O)o1
Rotational constants A, B, C (GHz): 4.532, 0.83294, 0.73693
Dipole moment mu (Debye): 4.9383
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1529.9426
Zero-point vibrational energy (Hartree): 0.135456
Internal energy at 0 K (Hartree): -459.024059
Internal energy at 298.15 K (Hartree): -459.015505
Enthalpy at 298.15 K (Hartree): -459.014561
Free energy at 298.15 K (Hartree): -459.058217
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1724.0847425541
Atomization energy at 298.15 K (kcal/mol): -1733.8261922701
Atomization enthalpy at 298.15 K (kcal/mol): -1743.3091082781
Atomization free energy at 298.15 K (kcal/mol): -1609.1232112271