Molecule SMILES: CCC(O)(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.38995, 1.29674, 1.05704
Dipole moment mu (Debye): 3.8622
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1216.8573
Zero-point vibrational energy (Hartree): 0.155106
Internal energy at 0 K (Hartree): -460.14186
Internal energy at 298.15 K (Hartree): -460.131682
Enthalpy at 298.15 K (Hartree): -460.130738
Free energy at 298.15 K (Hartree): -460.177412
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -1797.6633103491
Atomization energy at 298.15 K (kcal/mol): -1808.162790937
Atomization enthalpy at 298.15 K (kcal/mol): -1818.831698955
Atomization free energy at 298.15 K (kcal/mol): -1670.2055647961