Molecule SMILES: CCOC1CC1OC=O
Rotational constants A, B, C (GHz): 2.34006, 1.01448, 0.77323
Dipole moment mu (Debye): 3.7073
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1501.2284
Zero-point vibrational energy (Hartree): 0.156275
Internal energy at 0 K (Hartree): -460.153719
Internal energy at 298.15 K (Hartree): -460.143877
Enthalpy at 298.15 K (Hartree): -460.142933
Free energy at 298.15 K (Hartree): -460.189836
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1805.1049395801
Atomization energy at 298.15 K (kcal/mol): -1815.815263192
Atomization enthalpy at 298.15 K (kcal/mol): -1826.4841712101
Atomization free energy at 298.15 K (kcal/mol): -1678.0017366121