Molecule SMILES: CC1C=CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.73784, 1.32299, 1.11313
Dipole moment mu (Debye): 4.2016
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1097.8404
Zero-point vibrational energy (Hartree): 0.137127
Internal energy at 0 K (Hartree): -421.869819
Internal energy at 298.15 K (Hartree): -421.862332
Enthalpy at 298.15 K (Hartree): -421.861388
Free energy at 298.15 K (Hartree): -421.901886
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1763.9736071571
Atomization energy at 298.15 K (kcal/mol): -1774.3852364851
Atomization enthalpy at 298.15 K (kcal/mol): -1783.868152493
Atomization free energy at 298.15 K (kcal/mol): -1647.9559781831