Molecule SMILES: CCC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.6371, 1.61003, 1.22024
Dipole moment mu (Debye): 0.1475
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3664
Electronic spatial extent r2 (Bohr^2): 1134.9381
Zero-point vibrational energy (Hartree): 0.208244
Internal energy at 0 K (Hartree): -351.130041
Internal energy at 298.15 K (Hartree): -351.122048
Enthalpy at 298.15 K (Hartree): -351.121104
Free energy at 298.15 K (Hartree): -351.162409
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -2199.589099939
Atomization energy at 298.15 K (kcal/mol): -2215.0157811951
Atomization enthalpy at 298.15 K (kcal/mol): -2228.056673233
Atomization free energy at 298.15 K (kcal/mol): -2044.1595132021