Molecule SMILES: CC1OC(C=O)C1C
Rotational constants A, B, C (GHz): 2.59911, 1.8904, 1.63594
Dipole moment mu (Debye): 3.4098
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 912.1001
Zero-point vibrational energy (Hartree): 0.151627
Internal energy at 0 K (Hartree): -384.934031
Internal energy at 298.15 K (Hartree): -384.925431
Enthalpy at 298.15 K (Hartree): -384.924487
Free energy at 298.15 K (Hartree): -384.967345
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1707.7726460991
Atomization energy at 298.15 K (kcal/mol): -1718.373783145
Atomization enthalpy at 298.15 K (kcal/mol): -1728.450322667
Atomization free energy at 298.15 K (kcal/mol): -1588.293677481