Molecule SMILES: CC1CC2CCC2(C)O1
Rotational constants A, B, C (GHz): 2.36054, 1.55924, 1.36867
Dipole moment mu (Debye): 1.2522
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1120.0639
Zero-point vibrational energy (Hartree): 0.206161
Internal energy at 0 K (Hartree): -388.303736
Internal energy at 298.15 K (Hartree): -388.29486
Enthalpy at 298.15 K (Hartree): -388.293916
Free energy at 298.15 K (Hartree): -388.336819
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -2171.9084229311
Atomization energy at 298.15 K (kcal/mol): -2186.7803862311
Atomization enthalpy at 298.15 K (kcal/mol): -2199.821278269
Atomization free energy at 298.15 K (kcal/mol): -2016.6714814571