Molecule SMILES: CCC12CC(C1)C2C
Rotational constants A, B, C (GHz): 3.20169, 1.63763, 1.36203
Dipole moment mu (Debye): 0.2477
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3708
Electronic spatial extent r2 (Bohr^2): 1045.0073
Zero-point vibrational energy (Hartree): 0.200736
Internal energy at 0 K (Hartree): -313.03203
Internal energy at 298.15 K (Hartree): -313.023679
Enthalpy at 298.15 K (Hartree): -313.022735
Free energy at 298.15 K (Hartree): -313.064535
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -2041.9343662881
Atomization energy at 298.15 K (kcal/mol): -2056.2472190691
Atomization enthalpy at 298.15 K (kcal/mol): -2068.695742611
Atomization free energy at 298.15 K (kcal/mol): -1895.717866689