Molecule SMILES: OCC1CCOC1C=O
Rotational constants A, B, C (GHz): 1.83262, 1.57912, 0.91394
Dipole moment mu (Debye): 3.4579
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1260.639
Zero-point vibrational energy (Hartree): 0.158304
Internal energy at 0 K (Hartree): -460.164404
Internal energy at 298.15 K (Hartree): -460.155123
Enthalpy at 298.15 K (Hartree): -460.154179
Free energy at 298.15 K (Hartree): -460.199531
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1811.8098732451
Atomization energy at 298.15 K (kcal/mol): -1822.872229406
Atomization enthalpy at 298.15 K (kcal/mol): -1833.541137424
Atomization free energy at 298.15 K (kcal/mol): -1684.0854363671