Molecule SMILES: CCCc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 5.10604, 0.73462, 0.68061
Dipole moment mu (Debye): 1.9209
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1693.5636
Zero-point vibrational energy (Hartree): 0.170826
Internal energy at 0 K (Hartree): -403.188897
Internal energy at 298.15 K (Hartree): -403.179163
Enthalpy at 298.15 K (Hartree): -403.178219
Free energy at 298.15 K (Hartree): -403.224351
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1951.5843654501
Atomization energy at 298.15 K (kcal/mol): -1963.2516402871
Atomization enthalpy at 298.15 K (kcal/mol): -1974.51354431
Atomization free energy at 298.15 K (kcal/mol): -1817.5835835541