Molecule SMILES: C1CC2(C1)CC1CCC21
Rotational constants A, B, C (GHz): 3.66044, 1.21745, 1.12473
Dipole moment mu (Debye): 0.1027
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1210.2049
Zero-point vibrational energy (Hartree): 0.207552
Internal energy at 0 K (Hartree): -351.119744
Internal energy at 298.15 K (Hartree): -351.111612
Enthalpy at 298.15 K (Hartree): -351.110668
Free energy at 298.15 K (Hartree): -351.152851
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -2193.1276397661
Atomization energy at 298.15 K (kcal/mol): -2208.4670972711
Atomization enthalpy at 298.15 K (kcal/mol): -2221.507989309
Atomization free energy at 298.15 K (kcal/mol): -2038.1617821801