Molecule SMILES: CCn1cc(cc1O)O
Rotational constants A, B, C (GHz): 2.85207, 1.2124, 0.91464
Dipole moment mu (Debye): 2.0777
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1279.0477
Zero-point vibrational energy (Hartree): 0.146518
Internal energy at 0 K (Hartree): -439.112079
Internal energy at 298.15 K (Hartree): -439.102407
Enthalpy at 298.15 K (Hartree): -439.101463
Free energy at 298.15 K (Hartree): -439.146864
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -1767.047146239
Atomization energy at 298.15 K (kcal/mol): -1776.9755936371
Atomization enthalpy at 298.15 K (kcal/mol): -1787.05150565
Atomization free energy at 298.15 K (kcal/mol): -1645.741498922