Molecule SMILES: Cn1cc(cc1CO)O
Rotational constants A, B, C (GHz): 2.36877, 1.31237, 0.85435
Dipole moment mu (Debye): 3.1709
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1313.5613
Zero-point vibrational energy (Hartree): 0.146393
Internal energy at 0 K (Hartree): -439.101043
Internal energy at 298.15 K (Hartree): -439.091157
Enthalpy at 298.15 K (Hartree): -439.090213
Free energy at 298.15 K (Hartree): -439.136833
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1760.121956915
Atomization energy at 298.15 K (kcal/mol): -1769.916117387
Atomization enthalpy at 298.15 K (kcal/mol): -1779.9920294
Atomization free energy at 298.15 K (kcal/mol): -1639.446956143