Molecule SMILES: OC1C=CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.25963, 1.90219, 1.17955
Dipole moment mu (Debye): 2.0651
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1035.4371
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -421.846797
Internal energy at 298.15 K (Hartree): -421.8389
Enthalpy at 298.15 K (Hartree): -421.837956
Free energy at 298.15 K (Hartree): -421.879211
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1749.527094959
Atomization energy at 298.15 K (kcal/mol): -1759.6814455971
Atomization enthalpy at 298.15 K (kcal/mol): -1769.164361605
Atomization free energy at 298.15 K (kcal/mol): -1633.727211608