Molecule SMILES: CC1=CC(CO)OC1=O
Rotational constants A, B, C (GHz): 3.30024, 1.12561, 0.89398
Dipole moment mu (Debye): 3.7749
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1285.744
Zero-point vibrational energy (Hartree): 0.135398
Internal energy at 0 K (Hartree): -459.017689
Internal energy at 298.15 K (Hartree): -459.008932
Enthalpy at 298.15 K (Hartree): -459.007987
Free energy at 298.15 K (Hartree): -459.05152
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1720.0875102241
Atomization energy at 298.15 K (kcal/mol): -1729.7015756131
Atomization enthalpy at 298.15 K (kcal/mol): -1739.1838641121
Atomization free energy at 298.15 K (kcal/mol): -1604.920783454