Molecule SMILES: CC1C2CCC2C=C1C
Rotational constants A, B, C (GHz): 2.57782, 1.50217, 1.11341
Dipole moment mu (Debye): 0.3516
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1204.1942
Zero-point vibrational energy (Hartree): 0.20697
Internal energy at 0 K (Hartree): -351.169982
Internal energy at 298.15 K (Hartree): -351.161204
Enthalpy at 298.15 K (Hartree): -351.16026
Free energy at 298.15 K (Hartree): -351.202959
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -2224.652436908
Atomization energy at 298.15 K (kcal/mol): -2239.5865235991
Atomization enthalpy at 298.15 K (kcal/mol): -2252.627415637
Atomization free energy at 298.15 K (kcal/mol): -2069.6050031521