Molecule SMILES: CC12CC1C1(C)CC1C2
Rotational constants A, B, C (GHz): 2.8431, 1.37486, 1.26437
Dipole moment mu (Debye): 0.2945
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1164.3193
Zero-point vibrational energy (Hartree): 0.206443
Internal energy at 0 K (Hartree): -351.149576
Internal energy at 298.15 K (Hartree): -351.140945
Enthalpy at 298.15 K (Hartree): -351.14
Free energy at 298.15 K (Hartree): -351.181961
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -2211.8474882541
Atomization energy at 298.15 K (kcal/mol): -2226.8738187681
Atomization enthalpy at 298.15 K (kcal/mol): -2239.914083297
Atomization free energy at 298.15 K (kcal/mol): -2056.4285691701