Molecule SMILES: CCC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.11875, 1.3591, 1.18709
Dipole moment mu (Debye): 0.2103
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1175.5609
Zero-point vibrational energy (Hartree): 0.208064
Internal energy at 0 K (Hartree): -351.147951
Internal energy at 298.15 K (Hartree): -351.139811
Enthalpy at 298.15 K (Hartree): -351.138866
Free energy at 298.15 K (Hartree): -351.180309
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -2210.827786129
Atomization energy at 298.15 K (kcal/mol): -2226.1622235621
Atomization enthalpy at 298.15 K (kcal/mol): -2239.202488091
Atomization free energy at 298.15 K (kcal/mol): -2055.3919243021