Molecule SMILES: CC(C1CO1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.81971, 1.21059, 1.04922
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1239.3443
Zero-point vibrational energy (Hartree): 0.18086
Internal energy at 0 K (Hartree): -424.182062
Internal energy at 298.15 K (Hartree): -424.172623
Enthalpy at 298.15 K (Hartree): -424.171679
Free energy at 298.15 K (Hartree): -424.216722
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -1959.223660016
Atomization energy at 298.15 K (kcal/mol): -1971.964602752
Atomization enthalpy at 298.15 K (kcal/mol): -1983.81950278
Atomization free energy at 298.15 K (kcal/mol): -1818.091238335