Molecule SMILES: CC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.45524, 2.02958, 1.7395
Dipole moment mu (Debye): 0.2526
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 862.0805
Zero-point vibrational energy (Hartree): 0.178718
Internal energy at 0 K (Hartree): -311.814801
Internal energy at 298.15 K (Hartree): -311.807798
Enthalpy at 298.15 K (Hartree): -311.806854
Free energy at 298.15 K (Hartree): -311.845483
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1905.963833641
Atomization energy at 298.15 K (kcal/mol): -1919.3454630661
Atomization enthalpy at 298.15 K (kcal/mol): -1930.607994598
Atomization free energy at 298.15 K (kcal/mol): -1771.974346907