Molecule SMILES: Cn1ccc(c1O)OC
Rotational constants A, B, C (GHz): 3.18295, 1.25628, 0.94564
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1250.4323
Zero-point vibrational energy (Hartree): 0.146403
Internal energy at 0 K (Hartree): -439.097424
Internal energy at 298.15 K (Hartree): -439.087676
Enthalpy at 298.15 K (Hartree): -439.086732
Free energy at 298.15 K (Hartree): -439.132915
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1757.851001844
Atomization energy at 298.15 K (kcal/mol): -1767.731758558
Atomization enthalpy at 298.15 K (kcal/mol): -1777.807670571
Atomization free energy at 298.15 K (kcal/mol): -1636.9883758811