Molecule SMILES: CC1OC2CCC(C)C12
Rotational constants A, B, C (GHz): 2.01562, 1.8511, 1.2258
Dipole moment mu (Debye): 1.6305
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1140.31
Zero-point vibrational energy (Hartree): 0.20738
Internal energy at 0 K (Hartree): -388.299723
Internal energy at 298.15 K (Hartree): -388.291099
Enthalpy at 298.15 K (Hartree): -388.290155
Free energy at 298.15 K (Hartree): -388.332484
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -2169.390229314
Atomization energy at 298.15 K (kcal/mol): -2184.420324882
Atomization enthalpy at 298.15 K (kcal/mol): -2197.46121692
Atomization free energy at 298.15 K (kcal/mol): -2013.951229942