Molecule SMILES: CCC1CC1(O)C(C)O
Rotational constants A, B, C (GHz): 3.2087, 0.89015, 0.85336
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1526.9266
Zero-point vibrational energy (Hartree): 0.202922
Internal energy at 0 K (Hartree): -425.41867
Internal energy at 298.15 K (Hartree): -425.407844
Enthalpy at 298.15 K (Hartree): -425.4069
Free energy at 298.15 K (Hartree): -425.454312
Heat capacity at 298.15 K (cal/mol K): 40.478
Atomization energy at 0 K (kcal/mol): -2107.3546895741
Atomization energy at 298.15 K (kcal/mol): -2121.0023828151
Atomization enthalpy at 298.15 K (kcal/mol): -2134.0432748531
Atomization free energy at 298.15 K (kcal/mol): -1953.4675199591