Molecule SMILES: O=CC1CCC11CC1
Rotational constants A, B, C (GHz): 2.95497, 1.79866, 1.29444
Dipole moment mu (Debye): 2.8697
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 976.8136
Zero-point vibrational energy (Hartree): 0.153039
Internal energy at 0 K (Hartree): -347.787591
Internal energy at 298.15 K (Hartree): -347.77967
Enthalpy at 298.15 K (Hartree): -347.778726
Free energy at 298.15 K (Hartree): -347.820874
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1752.5560809021
Atomization energy at 298.15 K (kcal/mol): -1763.583924068
Atomization enthalpy at 298.15 K (kcal/mol): -1773.66046359
Atomization free energy at 298.15 K (kcal/mol): -1633.3136831771