Molecule SMILES: COC1OCCOC1=N
Rotational constants A, B, C (GHz): 2.21421, 1.64447, 1.20319
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1095.8242
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -476.216625
Internal energy at 298.15 K (Hartree): -476.20795
Enthalpy at 298.15 K (Hartree): -476.207006
Free energy at 298.15 K (Hartree): -476.250423
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1695.9748493901
Atomization energy at 298.15 K (kcal/mol): -1706.528295752
Atomization enthalpy at 298.15 K (kcal/mol): -1716.604207765
Atomization free energy at 298.15 K (kcal/mol): -1573.793827018