Molecule SMILES: CCCc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 4.50916, 0.79546, 0.7085
Dipole moment mu (Debye): 4.0549
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1609.4494
Zero-point vibrational energy (Hartree): 0.160135
Internal energy at 0 K (Hartree): -419.279526
Internal energy at 298.15 K (Hartree): -419.270252
Enthalpy at 298.15 K (Hartree): -419.269307
Free energy at 298.15 K (Hartree): -419.314203
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1859.850707267
Atomization energy at 298.15 K (kcal/mol): -1870.9174559911
Atomization enthalpy at 298.15 K (kcal/mol): -1881.5857365001
Atomization free energy at 298.15 K (kcal/mol): -1731.7397248451