Molecule SMILES: O=COCC1CCOC1
Rotational constants A, B, C (GHz): 4.16164, 0.81037, 0.74335
Dipole moment mu (Debye): 4.3011
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1522.4059
Zero-point vibrational energy (Hartree): 0.159753
Internal energy at 0 K (Hartree): -460.186349
Internal energy at 298.15 K (Hartree): -460.17745
Enthalpy at 298.15 K (Hartree): -460.176506
Free energy at 298.15 K (Hartree): -460.221832
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1825.5805582501
Atomization energy at 298.15 K (kcal/mol): -1836.8826228491
Atomization enthalpy at 298.15 K (kcal/mol): -1847.551530867
Atomization free energy at 298.15 K (kcal/mol): -1698.0795145761