Molecule SMILES: CC1OC2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.10907, 1.96185, 1.52219
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1013.2641
Zero-point vibrational energy (Hartree): 0.183605
Internal energy at 0 K (Hartree): -424.253622
Internal energy at 298.15 K (Hartree): -424.24543
Enthalpy at 298.15 K (Hartree): -424.244486
Free energy at 298.15 K (Hartree): -424.285825
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -2004.1282040561
Atomization energy at 298.15 K (kcal/mol): -2017.6516505151
Atomization enthalpy at 298.15 K (kcal/mol): -2029.506550543
Atomization free energy at 298.15 K (kcal/mol): -1861.453992762