Molecule SMILES: CC1CC2CCC3C1C23
Rotational constants A, B, C (GHz): 2.53418, 1.62009, 1.5232
Dipole moment mu (Debye): 0.2228
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1051.986
Zero-point vibrational energy (Hartree): 0.209879
Internal energy at 0 K (Hartree): -351.171099
Internal energy at 298.15 K (Hartree): -351.163443
Enthalpy at 298.15 K (Hartree): -351.162499
Free energy at 298.15 K (Hartree): -351.203052
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -2225.3533644611
Atomization energy at 298.15 K (kcal/mol): -2240.9915162501
Atomization enthalpy at 298.15 K (kcal/mol): -2254.032408288
Atomization free energy at 298.15 K (kcal/mol): -2069.6633614891