Molecule SMILES: CC1CC2C1C1CC21C
Rotational constants A, B, C (GHz): 3.77841, 1.16526, 1.08718
Dipole moment mu (Debye): 0.228
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1256.7631
Zero-point vibrational energy (Hartree): 0.206141
Internal energy at 0 K (Hartree): -351.11347
Internal energy at 298.15 K (Hartree): -351.104877
Enthalpy at 298.15 K (Hartree): -351.103932
Free energy at 298.15 K (Hartree): -351.146026
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -2189.1906483001
Atomization energy at 298.15 K (kcal/mol): -2204.2408241561
Atomization enthalpy at 298.15 K (kcal/mol): -2217.281088685
Atomization free energy at 298.15 K (kcal/mol): -2033.8790332551