Molecule SMILES: OCC1(O)CCOC1=N
Rotational constants A, B, C (GHz): 2.64007, 1.52836, 1.20115
Dipole moment mu (Debye): 2.8105
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1065.3457
Zero-point vibrational energy (Hartree): 0.148952
Internal energy at 0 K (Hartree): -476.243735
Internal energy at 298.15 K (Hartree): -476.235475
Enthalpy at 298.15 K (Hartree): -476.23453
Free energy at 298.15 K (Hartree): -476.27638
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1712.9866183801
Atomization energy at 298.15 K (kcal/mol): -1723.8004809771
Atomization enthalpy at 298.15 K (kcal/mol): -1733.875765481
Atomization free energy at 298.15 K (kcal/mol): -1590.0820781311