Molecule SMILES: CC12CC1C1(C)CC2C1
Rotational constants A, B, C (GHz): 2.90522, 1.50399, 1.35237
Dipole moment mu (Debye): 0.1453
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1102.8328
Zero-point vibrational energy (Hartree): 0.207044
Internal energy at 0 K (Hartree): -351.130777
Internal energy at 298.15 K (Hartree): -351.122586
Enthalpy at 298.15 K (Hartree): -351.121642
Free energy at 298.15 K (Hartree): -351.162608
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -2200.0509465631
Atomization energy at 298.15 K (kcal/mol): -2215.3533810371
Atomization enthalpy at 298.15 K (kcal/mol): -2228.394273075
Atomization free energy at 298.15 K (kcal/mol): -2044.284387493