Molecule SMILES: CCOc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.30963, 0.77436, 0.69573
Dipole moment mu (Debye): 0.965
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1594.6136
Zero-point vibrational energy (Hartree): 0.146747
Internal energy at 0 K (Hartree): -439.108984
Internal energy at 298.15 K (Hartree): -439.099522
Enthalpy at 298.15 K (Hartree): -439.098578
Free energy at 298.15 K (Hartree): -439.143382
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1765.1050058841
Atomization energy at 298.15 K (kcal/mol): -1775.165230172
Atomization enthalpy at 298.15 K (kcal/mol): -1785.241142185
Atomization free energy at 298.15 K (kcal/mol): -1643.5565125841