Molecule SMILES: OCC1COC(C1)C=O
Rotational constants A, B, C (GHz): 4.24099, 0.89331, 0.82535
Dipole moment mu (Debye): 1.4982
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1394.8045
Zero-point vibrational energy (Hartree): 0.158409
Internal energy at 0 K (Hartree): -460.16676
Internal energy at 298.15 K (Hartree): -460.157499
Enthalpy at 298.15 K (Hartree): -460.156555
Free energy at 298.15 K (Hartree): -460.202064
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1813.2882844491
Atomization energy at 298.15 K (kcal/mol): -1824.36319079
Atomization enthalpy at 298.15 K (kcal/mol): -1835.032098808
Atomization free energy at 298.15 K (kcal/mol): -1685.674916664