Molecule SMILES: OC12CCCC1CC=C2
Rotational constants A, B, C (GHz): 2.15985, 1.87321, 1.40959
Dipole moment mu (Debye): 1.4806
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1036.8181
Zero-point vibrational energy (Hartree): 0.185136
Internal energy at 0 K (Hartree): -387.122329
Internal energy at 298.15 K (Hartree): -387.114514
Enthalpy at 298.15 K (Hartree): -387.11357
Free energy at 298.15 K (Hartree): -387.154422
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -2058.416517682
Atomization energy at 298.15 K (kcal/mol): -2072.177162543
Atomization enthalpy at 298.15 K (kcal/mol): -2084.032062571
Atomization free energy at 298.15 K (kcal/mol): -1915.92930407