Molecule SMILES: CCC(CO)OC
Rotational constants A, B, C (GHz): 2.85748, 2.15814, 1.43085
Dipole moment mu (Debye): 2.0769
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 922.4934
Zero-point vibrational energy (Hartree): 0.16985
Internal energy at 0 K (Hartree): -348.045786
Internal energy at 298.15 K (Hartree): -348.03679
Enthalpy at 298.15 K (Hartree): -348.035846
Free energy at 298.15 K (Hartree): -348.079296
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1681.4053454281
Atomization energy at 298.15 K (kcal/mol): -1692.645914145
Atomization enthalpy at 298.15 K (kcal/mol): -1703.316077181
Atomization free energy at 298.15 K (kcal/mol): -1557.805525207