Molecule SMILES: CC1(O)COCCC1=O
Rotational constants A, B, C (GHz): 2.21488, 1.64977, 1.31646
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1057.1962
Zero-point vibrational energy (Hartree): 0.158518
Internal energy at 0 K (Hartree): -460.183454
Internal energy at 298.15 K (Hartree): -460.174659
Enthalpy at 298.15 K (Hartree): -460.173715
Free energy at 298.15 K (Hartree): -460.216976
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1823.7639196951
Atomization energy at 298.15 K (kcal/mol): -1835.13124523
Atomization enthalpy at 298.15 K (kcal/mol): -1845.800153248
Atomization free energy at 298.15 K (kcal/mol): -1695.032330872