Molecule SMILES: c1c2c(on1)OCC2
Rotational constants A, B, C (GHz): 4.96354, 2.10726, 1.50715
Dipole moment mu (Debye): 4.5481
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 772.8169
Zero-point vibrational energy (Hartree): 0.098081
Internal energy at 0 K (Hartree): -398.580733
Internal energy at 298.15 K (Hartree): -398.574737
Enthalpy at 298.15 K (Hartree): -398.573792
Free energy at 298.15 K (Hartree): -398.611803
Heat capacity at 298.15 K (cal/mol K): 21.901
Atomization energy at 0 K (kcal/mol): -1338.1560399011
Atomization energy at 298.15 K (kcal/mol): -1345.9478191541
Atomization enthalpy at 298.15 K (kcal/mol): -1353.0587511421
Atomization free energy at 298.15 K (kcal/mol): -1250.3882385981