Molecule SMILES: CCC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.0851, 1.63628, 1.22455
Dipole moment mu (Debye): 0.2969
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1175.9117
Zero-point vibrational energy (Hartree): 0.205575
Internal energy at 0 K (Hartree): -351.118143
Internal energy at 298.15 K (Hartree): -351.1091
Enthalpy at 298.15 K (Hartree): -351.108156
Free energy at 298.15 K (Hartree): -351.15154
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -2192.122997857
Atomization energy at 298.15 K (kcal/mol): -2206.8907946631
Atomization enthalpy at 298.15 K (kcal/mol): -2219.931686701
Atomization free energy at 298.15 K (kcal/mol): -2037.3391178811