Molecule SMILES: CC1C2CC1C1(C)CC21
Rotational constants A, B, C (GHz): 3.1409, 1.39401, 1.2941
Dipole moment mu (Debye): 0.1145
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1133.8845
Zero-point vibrational energy (Hartree): 0.207584
Internal energy at 0 K (Hartree): -351.122572
Internal energy at 298.15 K (Hartree): -351.11444
Enthalpy at 298.15 K (Hartree): -351.113496
Free energy at 298.15 K (Hartree): -351.154427
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -2194.902235218
Atomization energy at 298.15 K (kcal/mol): -2210.2416927231
Atomization enthalpy at 298.15 K (kcal/mol): -2223.282584761
Atomization free energy at 298.15 K (kcal/mol): -2039.1507363641