Molecule SMILES: COC1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.35001, 1.61179, 1.13289
Dipole moment mu (Debye): 4.0409
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1101.4174
Zero-point vibrational energy (Hartree): 0.136019
Internal energy at 0 K (Hartree): -459.004018
Internal energy at 298.15 K (Hartree): -458.995707
Enthalpy at 298.15 K (Hartree): -458.994763
Free energy at 298.15 K (Hartree): -459.037393
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1711.5088346851
Atomization energy at 298.15 K (kcal/mol): -1721.402769088
Atomization enthalpy at 298.15 K (kcal/mol): -1730.885685096
Atomization free energy at 298.15 K (kcal/mol): -1596.0559638111