Molecule SMILES: CC1C2CC=C(C)CC12
Rotational constants A, B, C (GHz): 2.54884, 1.33503, 1.20483
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1211.4122
Zero-point vibrational energy (Hartree): 0.206831
Internal energy at 0 K (Hartree): -351.171136
Internal energy at 298.15 K (Hartree): -351.162041
Enthalpy at 298.15 K (Hartree): -351.161097
Free energy at 298.15 K (Hartree): -351.204609
Heat capacity at 298.15 K (cal/mol K): 35.379
Atomization energy at 0 K (kcal/mol): -2225.376582294
Atomization energy at 298.15 K (kcal/mol): -2240.1117486321
Atomization enthalpy at 298.15 K (kcal/mol): -2253.15264067
Atomization free energy at 298.15 K (kcal/mol): -2070.6403930021