Molecule SMILES: CC(C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.66348, 1.68284, 1.43155
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1004.8214
Zero-point vibrational energy (Hartree): 0.174097
Internal energy at 0 K (Hartree): -386.124656
Internal energy at 298.15 K (Hartree): -386.1151
Enthalpy at 298.15 K (Hartree): -386.114156
Free energy at 298.15 K (Hartree): -386.158126
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1827.0489293101
Atomization energy at 298.15 K (kcal/mol): -1838.82727324
Atomization enthalpy at 298.15 K (kcal/mol): -1850.089804772
Atomization free energy at 298.15 K (kcal/mol): -1694.296890324