Molecule SMILES: O=CCCC1CCOC1
Rotational constants A, B, C (GHz): 5.43049, 0.63113, 0.59013
Dipole moment mu (Debye): 1.83
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1845.0192
Zero-point vibrational energy (Hartree): 0.181967
Internal energy at 0 K (Hartree): -424.241234
Internal energy at 298.15 K (Hartree): -424.231545
Enthalpy at 298.15 K (Hartree): -424.230601
Free energy at 298.15 K (Hartree): -424.278191
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1996.3546225641
Atomization energy at 298.15 K (kcal/mol): -2008.93868805
Atomization enthalpy at 298.15 K (kcal/mol): -2020.793588078
Atomization free energy at 298.15 K (kcal/mol): -1856.6635890561