Molecule SMILES: COc1cc[nH]c1CO
Rotational constants A, B, C (GHz): 2.58728, 1.27024, 0.87816
Dipole moment mu (Debye): 0.9732
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1307.2179
Zero-point vibrational energy (Hartree): 0.147674
Internal energy at 0 K (Hartree): -439.098545
Internal energy at 298.15 K (Hartree): -439.08928
Enthalpy at 298.15 K (Hartree): -439.088335
Free energy at 298.15 K (Hartree): -439.133336
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1758.5544394331
Atomization energy at 298.15 K (kcal/mol): -1768.738282994
Atomization enthalpy at 298.15 K (kcal/mol): -1778.813567498
Atomization free energy at 298.15 K (kcal/mol): -1637.2525571701