Molecule SMILES: CC12CC1C=CC1CC21
Rotational constants A, B, C (GHz): 2.50354, 1.77196, 1.33595
Dipole moment mu (Debye): 0.4235
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1053.8042
Zero-point vibrational energy (Hartree): 0.184776
Internal energy at 0 K (Hartree): -349.949153
Internal energy at 298.15 K (Hartree): -349.941454
Enthalpy at 298.15 K (Hartree): -349.94051
Free energy at 298.15 K (Hartree): -349.98071
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -2086.4228718611
Atomization energy at 298.15 K (kcal/mol): -2100.2569352751
Atomization enthalpy at 298.15 K (kcal/mol): -2112.111835303
Atomization free energy at 298.15 K (kcal/mol): -1943.855337097