Molecule SMILES: Cn1cc(c(n1)OC)O
Rotational constants A, B, C (GHz): 2.32592, 1.48629, 0.91777
Dipole moment mu (Debye): 1.1115
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1247.3353
Zero-point vibrational energy (Hartree): 0.135567
Internal energy at 0 K (Hartree): -455.148349
Internal energy at 298.15 K (Hartree): -455.139013
Enthalpy at 298.15 K (Hartree): -455.138069
Free energy at 298.15 K (Hartree): -455.182805
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1641.202726325
Atomization energy at 298.15 K (kcal/mol): -1650.452836494
Atomization enthalpy at 298.15 K (kcal/mol): -1659.935752502
Atomization free energy at 298.15 K (kcal/mol): -1526.068002514