Molecule SMILES: CC1C(C)C2=CCCC12
Rotational constants A, B, C (GHz): 2.58769, 1.46351, 1.14933
Dipole moment mu (Debye): 0.4904
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1195.6158
Zero-point vibrational energy (Hartree): 0.206782
Internal energy at 0 K (Hartree): -351.150625
Internal energy at 298.15 K (Hartree): -351.141782
Enthalpy at 298.15 K (Hartree): -351.140838
Free energy at 298.15 K (Hartree): -351.183702
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -2212.505745195
Atomization energy at 298.15 K (kcal/mol): -2227.3990438011
Atomization enthalpy at 298.15 K (kcal/mol): -2240.439935839
Atomization free energy at 298.15 K (kcal/mol): -2057.521062339