Molecule SMILES: CC1CCC=CC=CC1
Rotational constants A, B, C (GHz): 2.29813, 1.44697, 1.05463
Dipole moment mu (Debye): 0.3949
Isotropic polarizability alpha (Bohr^3): 94.11
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1253.979
Zero-point vibrational energy (Hartree): 0.207845
Internal energy at 0 K (Hartree): -351.172389
Internal energy at 298.15 K (Hartree): -351.163647
Enthalpy at 298.15 K (Hartree): -351.162703
Free energy at 298.15 K (Hartree): -351.205235
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -2226.1628510711
Atomization energy at 298.15 K (kcal/mol): -2241.1195280861
Atomization enthalpy at 298.15 K (kcal/mol): -2254.160420124
Atomization free energy at 298.15 K (kcal/mol): -2071.0332136361