Molecule SMILES: Cc1c(c(c[nH]1)OC)O
Rotational constants A, B, C (GHz): 3.23974, 1.2177, 0.89503
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1292.2588
Zero-point vibrational energy (Hartree): 0.146018
Internal energy at 0 K (Hartree): -439.10687
Internal energy at 298.15 K (Hartree): -439.096786
Enthalpy at 298.15 K (Hartree): -439.095842
Free energy at 298.15 K (Hartree): -439.142051
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1763.7784518581
Atomization energy at 298.15 K (kcal/mol): -1773.448365548
Atomization enthalpy at 298.15 K (kcal/mol): -1783.524277561
Atomization free energy at 298.15 K (kcal/mol): -1642.721298105