Molecule SMILES: OC12CCC(C1)CC=C2
Rotational constants A, B, C (GHz): 2.50034, 1.77404, 1.42889
Dipole moment mu (Debye): 1.381
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1013.5635
Zero-point vibrational energy (Hartree): 0.185391
Internal energy at 0 K (Hartree): -387.118885
Internal energy at 298.15 K (Hartree): -387.111237
Enthalpy at 298.15 K (Hartree): -387.110293
Free energy at 298.15 K (Hartree): -387.150374
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -2056.255376686
Atomization energy at 298.15 K (kcal/mol): -2070.1208155501
Atomization enthalpy at 298.15 K (kcal/mol): -2081.975715578
Atomization free energy at 298.15 K (kcal/mol): -1913.389147638