Molecule SMILES: Cn1c(ccc1O)CO
Rotational constants A, B, C (GHz): 2.94192, 1.29943, 0.96109
Dipole moment mu (Debye): 1.7667
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1210.1357
Zero-point vibrational energy (Hartree): 0.147681
Internal energy at 0 K (Hartree): -439.112656
Internal energy at 298.15 K (Hartree): -439.103399
Enthalpy at 298.15 K (Hartree): -439.102454
Free energy at 298.15 K (Hartree): -439.146495
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1767.4092189321
Atomization energy at 298.15 K (kcal/mol): -1777.598082565
Atomization enthalpy at 298.15 K (kcal/mol): -1787.673367069
Atomization free energy at 298.15 K (kcal/mol): -1645.509948101