Molecule SMILES: OCC(O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.79256, 0.98537, 0.8443
Dipole moment mu (Debye): 3.7686
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1361.6827
Zero-point vibrational energy (Hartree): 0.148121
Internal energy at 0 K (Hartree): -476.232432
Internal energy at 298.15 K (Hartree): -476.223404
Enthalpy at 298.15 K (Hartree): -476.22246
Free energy at 298.15 K (Hartree): -476.267168
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1705.8938841531
Atomization energy at 298.15 K (kcal/mol): -1716.225819838
Atomization enthalpy at 298.15 K (kcal/mol): -1726.301731851
Atomization free energy at 298.15 K (kcal/mol): -1584.301465223