Molecule SMILES: CCCc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 4.67363, 0.7505, 0.67866
Dipole moment mu (Debye): 0.9903
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1687.9746
Zero-point vibrational energy (Hartree): 0.170862
Internal energy at 0 K (Hartree): -403.190816
Internal energy at 298.15 K (Hartree): -403.181149
Enthalpy at 298.15 K (Hartree): -403.180204
Free energy at 298.15 K (Hartree): -403.225851
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -1952.788555221
Atomization energy at 298.15 K (kcal/mol): -1964.4978731611
Atomization enthalpy at 298.15 K (kcal/mol): -1975.759149675
Atomization free energy at 298.15 K (kcal/mol): -1818.524847054