Molecule SMILES: Cc1c[nH]c(c1CO)O
Rotational constants A, B, C (GHz): 2.25446, 1.57521, 0.95793
Dipole moment mu (Debye): 1.373
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1206.1488
Zero-point vibrational energy (Hartree): 0.148107
Internal energy at 0 K (Hartree): -439.122595
Internal energy at 298.15 K (Hartree): -439.113549
Enthalpy at 298.15 K (Hartree): -439.112605
Free energy at 298.15 K (Hartree): -439.156108
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1773.646030883
Atomization energy at 298.15 K (kcal/mol): -1783.967298915
Atomization enthalpy at 298.15 K (kcal/mol): -1794.043210928
Atomization free energy at 298.15 K (kcal/mol): -1651.542192118