Molecule SMILES: CC1CC1CC(C)(C)C
Rotational constants A, B, C (GHz): 2.80793, 0.87035, 0.82261
Dipole moment mu (Debye): 0.1399
Isotropic polarizability alpha (Bohr^3): 96.33
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1636.5495
Zero-point vibrational energy (Hartree): 0.249804
Internal energy at 0 K (Hartree): -353.55984
Internal energy at 298.15 K (Hartree): -353.548521
Enthalpy at 298.15 K (Hartree): -353.547577
Free energy at 298.15 K (Hartree): -353.596208
Heat capacity at 298.15 K (cal/mol K): 43.072
Atomization energy at 0 K (kcal/mol): -2468.6066008021
Atomization energy at 298.15 K (kcal/mol): -2485.5003981001
Atomization enthalpy at 298.15 K (kcal/mol): -2500.913274158
Atomization free energy at 298.15 K (kcal/mol): -2288.945126521