Molecule SMILES: OCC1(COC=N)CO1
Rotational constants A, B, C (GHz): 2.46265, 1.22508, 1.02918
Dipole moment mu (Debye): 4.372
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1224.0313
Zero-point vibrational energy (Hartree): 0.145962
Internal energy at 0 K (Hartree): -476.183117
Internal energy at 298.15 K (Hartree): -476.173705
Enthalpy at 298.15 K (Hartree): -476.172761
Free energy at 298.15 K (Hartree): -476.218262
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1674.9482778181
Atomization energy at 298.15 K (kcal/mol): -1685.039250047
Atomization enthalpy at 298.15 K (kcal/mol): -1695.11516206
Atomization free energy at 298.15 K (kcal/mol): -1553.612510069