Molecule SMILES: CCCc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 4.95386, 0.76035, 0.69366
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1645.519
Zero-point vibrational energy (Hartree): 0.159825
Internal energy at 0 K (Hartree): -419.23724
Internal energy at 298.15 K (Hartree): -419.227905
Enthalpy at 298.15 K (Hartree): -419.226961
Free energy at 298.15 K (Hartree): -419.272199
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1833.315861693
Atomization energy at 298.15 K (kcal/mol): -1844.3443323681
Atomization enthalpy at 298.15 K (kcal/mol): -1855.0132403861
Atomization free energy at 298.15 K (kcal/mol): -1705.3818368091