Molecule SMILES: CC1CC2CCC12O
Rotational constants A, B, C (GHz): 2.68665, 2.02955, 1.68773
Dipole moment mu (Debye): 1.2479
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 908.1758
Zero-point vibrational energy (Hartree): 0.17665
Internal energy at 0 K (Hartree): -348.982856
Internal energy at 298.15 K (Hartree): -348.974657
Enthalpy at 298.15 K (Hartree): -348.973713
Free energy at 298.15 K (Hartree): -349.015131
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1874.7440058731
Atomization energy at 298.15 K (kcal/mol): -1887.374507025
Atomization enthalpy at 298.15 K (kcal/mol): -1898.637038557
Atomization free energy at 298.15 K (kcal/mol): -1741.4981173041