Molecule SMILES: OC1COCCOC1=N
Rotational constants A, B, C (GHz): 2.06541, 1.7646, 1.42027
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1011.9994
Zero-point vibrational energy (Hartree): 0.148365
Internal energy at 0 K (Hartree): -476.209398
Internal energy at 298.15 K (Hartree): -476.20091
Enthalpy at 298.15 K (Hartree): -476.199966
Free energy at 298.15 K (Hartree): -476.242547
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1691.4398418471
Atomization energy at 298.15 K (kcal/mol): -1702.110632392
Atomization enthalpy at 298.15 K (kcal/mol): -1712.186544405
Atomization free energy at 298.15 K (kcal/mol): -1568.851566134