Molecule SMILES: CCC1(CC)CC1C
Rotational constants A, B, C (GHz): 2.17152, 1.64815, 1.25206
Dipole moment mu (Debye): 0.0976
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1171.9424
Zero-point vibrational energy (Hartree): 0.222131
Internal energy at 0 K (Hartree): -314.272914
Internal energy at 298.15 K (Hartree): -314.262845
Enthalpy at 298.15 K (Hartree): -314.261901
Free energy at 298.15 K (Hartree): -314.307468
Heat capacity at 298.15 K (cal/mol K): 37.552
Atomization energy at 0 K (kcal/mol): -2192.74862433
Atomization energy at 298.15 K (kcal/mol): -2207.7605221371
Atomization enthalpy at 298.15 K (kcal/mol): -2221.395037689
Atomization free energy at 298.15 K (kcal/mol): -2034.4469289