Molecule SMILES: CCn1c(ccc1O)O
Rotational constants A, B, C (GHz): 1.94352, 1.90482, 1.03975
Dipole moment mu (Debye): 0.2521
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.1606
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1149.0526
Zero-point vibrational energy (Hartree): 0.146619
Internal energy at 0 K (Hartree): -439.11445
Internal energy at 298.15 K (Hartree): -439.104795
Enthalpy at 298.15 K (Hartree): -439.10385
Free energy at 298.15 K (Hartree): -439.149316
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -1768.534970078
Atomization energy at 298.15 K (kcal/mol): -1778.474085129
Atomization enthalpy at 298.15 K (kcal/mol): -1788.549369633
Atomization free energy at 298.15 K (kcal/mol): -1647.28015099