Molecule SMILES: CN1CCOC(=O)C1=N
Rotational constants A, B, C (GHz): 2.37657, 1.79029, 1.05985
Dipole moment mu (Debye): 5.062
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1098.422
Zero-point vibrational energy (Hartree): 0.137613
Internal energy at 0 K (Hartree): -455.18431
Internal energy at 298.15 K (Hartree): -455.175968
Enthalpy at 298.15 K (Hartree): -455.175023
Free energy at 298.15 K (Hartree): -455.217637
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1663.768577474
Atomization energy at 298.15 K (kcal/mol): -1673.642431589
Atomization enthalpy at 298.15 K (kcal/mol): -1683.124720088
Atomization free energy at 298.15 K (kcal/mol): -1547.925396002