Molecule SMILES: OC1CC2OC(C1)C2=O
Rotational constants A, B, C (GHz): 3.22567, 1.44036, 1.3731
Dipole moment mu (Debye): 0.3618
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 981.7768
Zero-point vibrational energy (Hartree): 0.13732
Internal energy at 0 K (Hartree): -458.962231
Internal energy at 298.15 K (Hartree): -458.955022
Enthalpy at 298.15 K (Hartree): -458.954078
Free energy at 298.15 K (Hartree): -458.993754
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1685.2871161021
Atomization energy at 298.15 K (kcal/mol): -1695.872565423
Atomization enthalpy at 298.15 K (kcal/mol): -1705.355481431
Atomization free energy at 298.15 K (kcal/mol): -1568.67209856