Molecule SMILES: CC1CC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.61573, 1.72077, 1.39655
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1056.7162
Zero-point vibrational energy (Hartree): 0.210081
Internal energy at 0 K (Hartree): -351.174553
Internal energy at 298.15 K (Hartree): -351.167062
Enthalpy at 298.15 K (Hartree): -351.166118
Free energy at 298.15 K (Hartree): -351.206122
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -2227.520780547
Atomization energy at 298.15 K (kcal/mol): -2243.2624713211
Atomization enthalpy at 298.15 K (kcal/mol): -2256.303363359
Atomization free energy at 298.15 K (kcal/mol): -2071.5898141191