Molecule SMILES: OCC1COCC1C=O
Rotational constants A, B, C (GHz): 1.91196, 1.52288, 0.94773
Dipole moment mu (Debye): 1.2652
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1240.0849
Zero-point vibrational energy (Hartree): 0.158723
Internal energy at 0 K (Hartree): -460.162383
Internal energy at 298.15 K (Hartree): -460.153165
Enthalpy at 298.15 K (Hartree): -460.15222
Free energy at 298.15 K (Hartree): -460.197496
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1810.5416775561
Atomization energy at 298.15 K (kcal/mol): -1821.643566784
Atomization enthalpy at 298.15 K (kcal/mol): -1832.3118472931
Atomization free energy at 298.15 K (kcal/mol): -1682.808455552