Molecule SMILES: CCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.84923, 1.59606, 1.47649
Dipole moment mu (Debye): 0.1028
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3666
Electronic spatial extent r2 (Bohr^2): 991.3202
Zero-point vibrational energy (Hartree): 0.202725
Internal energy at 0 K (Hartree): -313.073197
Internal energy at 298.15 K (Hartree): -313.065597
Enthalpy at 298.15 K (Hartree): -313.064653
Free energy at 298.15 K (Hartree): -313.10479
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -2067.767029291
Atomization energy at 298.15 K (kcal/mol): -2082.5511413311
Atomization enthalpy at 298.15 K (kcal/mol): -2094.999664873
Atomization free energy at 298.15 K (kcal/mol): -1920.978241484