Molecule SMILES: Cc1cccc(c1)OC
Rotational constants A, B, C (GHz): 3.54417, 1.12051, 0.86054
Dipole moment mu (Debye): 0.9075
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1359.7534
Zero-point vibrational energy (Hartree): 0.160002
Internal energy at 0 K (Hartree): -385.958648
Internal energy at 298.15 K (Hartree): -385.949912
Enthalpy at 298.15 K (Hartree): -385.948968
Free energy at 298.15 K (Hartree): -385.992743
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1956.047836967
Atomization energy at 298.15 K (kcal/mol): -1967.453440551
Atomization enthalpy at 298.15 K (kcal/mol): -1978.122348569
Atomization free energy at 298.15 K (kcal/mol): -1828.1878581451