Molecule SMILES: CC1(C)CC11C2CC1C2
Rotational constants A, B, C (GHz): 2.9544, 1.28736, 1.27689
Dipole moment mu (Debye): 0.0945
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1174.104
Zero-point vibrational energy (Hartree): 0.205577
Internal energy at 0 K (Hartree): -351.094133
Internal energy at 298.15 K (Hartree): -351.085368
Enthalpy at 298.15 K (Hartree): -351.084424
Free energy at 298.15 K (Hartree): -351.126877
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -2177.056506767
Atomization energy at 298.15 K (kcal/mol): -2191.9987510751
Atomization enthalpy at 298.15 K (kcal/mol): -2205.039643113
Atomization free energy at 298.15 K (kcal/mol): -2021.862863414