Molecule SMILES: OCC1OCCOC1=N
Rotational constants A, B, C (GHz): 2.49223, 1.44448, 0.95934
Dipole moment mu (Debye): 4.0871
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1197.0867
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -476.220017
Internal energy at 298.15 K (Hartree): -476.211538
Enthalpy at 298.15 K (Hartree): -476.210594
Free energy at 298.15 K (Hartree): -476.253631
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1698.1033599181
Atomization energy at 298.15 K (kcal/mol): -1708.779798044
Atomization enthalpy at 298.15 K (kcal/mol): -1718.855710057
Atomization free energy at 298.15 K (kcal/mol): -1575.80687589