Molecule SMILES: COCC1OC1CCO
Rotational constants A, B, C (GHz): 3.74212, 0.6176, 0.56577
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1989.489
Zero-point vibrational energy (Hartree): 0.179544
Internal energy at 0 K (Hartree): -461.318627
Internal energy at 298.15 K (Hartree): -461.307858
Enthalpy at 298.15 K (Hartree): -461.306914
Free energy at 298.15 K (Hartree): -461.35614
Heat capacity at 298.15 K (cal/mol K): 36.851
Atomization energy at 0 K (kcal/mol): -1908.2435738381
Atomization energy at 298.15 K (kcal/mol): -1920.1493020951
Atomization enthalpy at 298.15 K (kcal/mol): -1932.0042021231
Atomization free energy at 298.15 K (kcal/mol): -1768.645411662