Molecule SMILES: c1c2c(co1)OCCC2
Rotational constants A, B, C (GHz): 3.47524, 1.54169, 1.10818
Dipole moment mu (Debye): 2.2375
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1056.7534
Zero-point vibrational energy (Hartree): 0.139317
Internal energy at 0 K (Hartree): -421.858797
Internal energy at 298.15 K (Hartree): -421.851966
Enthalpy at 298.15 K (Hartree): -421.851022
Free energy at 298.15 K (Hartree): -421.88999
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1757.057202959
Atomization energy at 298.15 K (kcal/mol): -1767.8804781911
Atomization enthalpy at 298.15 K (kcal/mol): -1777.363394199
Atomization free energy at 298.15 K (kcal/mol): -1640.4911311191