Molecule SMILES: c1c(coc1N2CC2)O
Rotational constants A, B, C (GHz): 4.84344, 1.03158, 0.88701
Dipole moment mu (Debye): 2.739
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1267.0695
Zero-point vibrational energy (Hartree): 0.124416
Internal energy at 0 K (Hartree): -437.869307
Internal energy at 298.15 K (Hartree): -437.861254
Enthalpy at 298.15 K (Hartree): -437.86031
Free energy at 298.15 K (Hartree): -437.902454
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1615.0481512051
Atomization energy at 298.15 K (kcal/mol): -1624.215430186
Atomization enthalpy at 298.15 K (kcal/mol): -1633.105350189
Atomization free energy at 298.15 K (kcal/mol): -1506.085605918