Molecule SMILES: CCOCC1COC1=N
Rotational constants A, B, C (GHz): 4.1912, 0.7492, 0.68172
Dipole moment mu (Debye): 2.1637
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1683.3211
Zero-point vibrational energy (Hartree): 0.170065
Internal energy at 0 K (Hartree): -440.274345
Internal energy at 298.15 K (Hartree): -440.264663
Enthalpy at 298.15 K (Hartree): -440.263719
Free energy at 298.15 K (Hartree): -440.310596
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1868.5279017191
Atomization energy at 298.15 K (kcal/mol): -1880.2271795151
Atomization enthalpy at 298.15 K (kcal/mol): -1891.489083538
Atomization free energy at 298.15 K (kcal/mol): -1734.771220824