Molecule SMILES: CCCc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.10607, 0.97087, 0.7833
Dipole moment mu (Debye): 0.761
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1496.605
Zero-point vibrational energy (Hartree): 0.170724
Internal energy at 0 K (Hartree): -403.189973
Internal energy at 298.15 K (Hartree): -403.180251
Enthalpy at 298.15 K (Hartree): -403.179306
Free energy at 298.15 K (Hartree): -403.225346
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1952.2595651341
Atomization energy at 298.15 K (kcal/mol): -1963.9343700791
Atomization enthalpy at 298.15 K (kcal/mol): -1975.195646593
Atomization free energy at 298.15 K (kcal/mol): -1818.2079550091