Molecule SMILES: CCC12CC1CC1CC21
Rotational constants A, B, C (GHz): 2.56649, 1.40477, 1.27186
Dipole moment mu (Debye): 0.295
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1166.4238
Zero-point vibrational energy (Hartree): 0.207554
Internal energy at 0 K (Hartree): -351.143554
Internal energy at 298.15 K (Hartree): -351.135154
Enthalpy at 298.15 K (Hartree): -351.13421
Free energy at 298.15 K (Hartree): -351.176217
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -2208.068629056
Atomization energy at 298.15 K (kcal/mol): -2223.2399141491
Atomization enthalpy at 298.15 K (kcal/mol): -2236.280806187
Atomization free energy at 298.15 K (kcal/mol): -2052.8241574741