Molecule SMILES: C1CC2OCCOC2=N1
Rotational constants A, B, C (GHz): 3.19557, 1.60644, 1.15605
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1052.9801
Zero-point vibrational energy (Hartree): 0.150706
Internal energy at 0 K (Hartree): -439.097137
Internal energy at 298.15 K (Hartree): -439.089858
Enthalpy at 298.15 K (Hartree): -439.088914
Free energy at 298.15 K (Hartree): -439.129212
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1757.670906761
Atomization energy at 298.15 K (kcal/mol): -1769.100983196
Atomization enthalpy at 298.15 K (kcal/mol): -1779.176895209
Atomization free energy at 298.15 K (kcal/mol): -1634.664710054