Molecule SMILES: CCC1CCC2CCC12
Rotational constants A, B, C (GHz): 2.975, 1.17294, 0.96964
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 1357.5981
Zero-point vibrational energy (Hartree): 0.231352
Internal energy at 0 K (Hartree): -352.370549
Internal energy at 298.15 K (Hartree): -352.361569
Enthalpy at 298.15 K (Hartree): -352.360625
Free energy at 298.15 K (Hartree): -352.404322
Heat capacity at 298.15 K (cal/mol K): 35.385
Atomization energy at 0 K (kcal/mol): -2350.167414597
Atomization energy at 298.15 K (kcal/mol): -2366.7518499581
Atomization enthalpy at 298.15 K (kcal/mol): -2380.978734006
Atomization free energy at 298.15 K (kcal/mol): -2182.248516233