Molecule SMILES: CCCc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.10977, 1.02097, 0.81825
Dipole moment mu (Debye): 0.4714
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1428.8294
Zero-point vibrational energy (Hartree): 0.159658
Internal energy at 0 K (Hartree): -419.230989
Internal energy at 298.15 K (Hartree): -419.221544
Enthalpy at 298.15 K (Hartree): -419.220599
Free energy at 298.15 K (Hartree): -419.266165
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1829.393302934
Atomization energy at 298.15 K (kcal/mol): -1840.352747619
Atomization enthalpy at 298.15 K (kcal/mol): -1851.021028128
Atomization free energy at 298.15 K (kcal/mol): -1701.5954475031