Molecule SMILES: Cc1cc(=O)occ1O
Rotational constants A, B, C (GHz): 3.10757, 1.37919, 0.96087
Dipole moment mu (Debye): 4.9549
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1147.7516
Zero-point vibrational energy (Hartree): 0.112037
Internal energy at 0 K (Hartree): -457.824098
Internal energy at 298.15 K (Hartree): -457.816051
Enthalpy at 298.15 K (Hartree): -457.815106
Free energy at 298.15 K (Hartree): -457.856578
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1598.9500353191
Atomization energy at 298.15 K (kcal/mol): -1607.2325266101
Atomization enthalpy at 298.15 K (kcal/mol): -1615.5288230991
Atomization free energy at 298.15 K (kcal/mol): -1496.3065056621