Molecule SMILES: CC1(O)CCC2CCC12
Rotational constants A, B, C (GHz): 2.55577, 1.44763, 1.2354
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1151.5183
Zero-point vibrational energy (Hartree): 0.206746
Internal energy at 0 K (Hartree): -388.295776
Internal energy at 298.15 K (Hartree): -388.287035
Enthalpy at 298.15 K (Hartree): -388.286091
Free energy at 298.15 K (Hartree): -388.328963
Heat capacity at 298.15 K (cal/mol K): 35.36
Atomization energy at 0 K (kcal/mol): -2166.913451291
Atomization energy at 298.15 K (kcal/mol): -2181.870128306
Atomization enthalpy at 298.15 K (kcal/mol): -2194.911020344
Atomization free energy at 298.15 K (kcal/mol): -2011.741770753