Molecule SMILES: CC12CCC3CCC1C23
Rotational constants A, B, C (GHz): 2.66603, 1.71675, 1.37705
Dipole moment mu (Debye): 0.1239
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1065.2385
Zero-point vibrational energy (Hartree): 0.2096
Internal energy at 0 K (Hartree): -351.178877
Internal energy at 298.15 K (Hartree): -351.171195
Enthalpy at 298.15 K (Hartree): -351.170251
Free energy at 298.15 K (Hartree): -351.21053
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -2230.234129463
Atomization energy at 298.15 K (kcal/mol): -2245.8559660181
Atomization enthalpy at 298.15 K (kcal/mol): -2258.896858056
Atomization free energy at 298.15 K (kcal/mol): -2074.3558737911