Molecule SMILES: CC1C=CC2OC12C=O
Rotational constants A, B, C (GHz): 2.42921, 1.64225, 1.26427
Dipole moment mu (Debye): 2.2859
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1038.4356
Zero-point vibrational energy (Hartree): 0.13483
Internal energy at 0 K (Hartree): -421.827292
Internal energy at 298.15 K (Hartree): -421.819226
Enthalpy at 298.15 K (Hartree): -421.818281
Free energy at 298.15 K (Hartree): -421.85989
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1737.2875319141
Atomization energy at 298.15 K (kcal/mol): -1747.3358335311
Atomization enthalpy at 298.15 K (kcal/mol): -1756.8181220301
Atomization free energy at 298.15 K (kcal/mol): -1621.6031102191