Molecule SMILES: CC1C2CCC1C2(C)C
Rotational constants A, B, C (GHz): 2.55129, 1.54166, 1.23999
Dipole moment mu (Debye): 0.0979
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3566
Electronic spatial extent r2 (Bohr^2): 1174.9405
Zero-point vibrational energy (Hartree): 0.230208
Internal energy at 0 K (Hartree): -352.354334
Internal energy at 298.15 K (Hartree): -352.345154
Enthalpy at 298.15 K (Hartree): -352.34421
Free energy at 298.15 K (Hartree): -352.387303
Heat capacity at 298.15 K (cal/mol K): 37.272
Atomization energy at 0 K (kcal/mol): -2339.992356162
Atomization energy at 298.15 K (kcal/mol): -2356.4512897231
Atomization enthalpy at 298.15 K (kcal/mol): -2370.678173771
Atomization free energy at 298.15 K (kcal/mol): -2171.568940562