Molecule SMILES: CC1OC2CCC12C
Rotational constants A, B, C (GHz): 2.58082, 2.15395, 1.7527
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 898.2653
Zero-point vibrational energy (Hartree): 0.176551
Internal energy at 0 K (Hartree): -348.983916
Internal energy at 298.15 K (Hartree): -348.975829
Enthalpy at 298.15 K (Hartree): -348.974885
Free energy at 298.15 K (Hartree): -349.016078
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1875.4091654131
Atomization energy at 298.15 K (kcal/mol): -1888.109947573
Atomization enthalpy at 298.15 K (kcal/mol): -1899.372479105
Atomization free energy at 298.15 K (kcal/mol): -1742.092368327