Molecule SMILES: OC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.71385, 2.77565, 2.20187
Dipole moment mu (Debye): 1.2709
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 638.4994
Zero-point vibrational energy (Hartree): 0.125817
Internal energy at 0 K (Hartree): -308.508824
Internal energy at 298.15 K (Hartree): -308.502727
Enthalpy at 298.15 K (Hartree): -308.501783
Free energy at 298.15 K (Hartree): -308.538206
Heat capacity at 298.15 K (cal/mol K): 24.352
Atomization energy at 0 K (kcal/mol): -1481.817950361
Atomization energy at 298.15 K (kcal/mol): -1491.324084202
Atomization enthalpy at 298.15 K (kcal/mol): -1499.622263218
Atomization free energy at 298.15 K (kcal/mol): -1382.625720204