Molecule SMILES: CCC(O)C1CC1OC
Rotational constants A, B, C (GHz): 2.62698, 0.98993, 0.82034
Dipole moment mu (Debye): 1.9327
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1520.0237
Zero-point vibrational energy (Hartree): 0.203453
Internal energy at 0 K (Hartree): -425.40209
Internal energy at 298.15 K (Hartree): -425.391411
Enthalpy at 298.15 K (Hartree): -425.390467
Free energy at 298.15 K (Hartree): -425.437828
Heat capacity at 298.15 K (cal/mol K): 39.143
Atomization energy at 0 K (kcal/mol): -2096.9505903541
Atomization energy at 298.15 K (kcal/mol): -2110.690527418
Atomization enthalpy at 298.15 K (kcal/mol): -2123.731419456
Atomization free energy at 298.15 K (kcal/mol): -1943.1236616031