Molecule SMILES: OC12CC1OCC=CC2
Rotational constants A, B, C (GHz): 2.49531, 1.69734, 1.26309
Dipole moment mu (Debye): 1.1442
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1047.4892
Zero-point vibrational energy (Hartree): 0.159614
Internal energy at 0 K (Hartree): -423.003104
Internal energy at 298.15 K (Hartree): -422.995104
Enthalpy at 298.15 K (Hartree): -422.99416
Free energy at 298.15 K (Hartree): -423.035145
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1847.2685243081
Atomization energy at 298.15 K (kcal/mol): -1859.1353470071
Atomization enthalpy at 298.15 K (kcal/mol): -1869.8042550251
Atomization free energy at 298.15 K (kcal/mol): -1717.863618328