Molecule SMILES: CC1=C(N)CCOC1=N
Rotational constants A, B, C (GHz): 2.18153, 1.78454, 1.0195
Dipole moment mu (Debye): 4.7183
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1164.238
Zero-point vibrational energy (Hartree): 0.160731
Internal energy at 0 K (Hartree): -419.244186
Internal energy at 298.15 K (Hartree): -419.235312
Enthalpy at 298.15 K (Hartree): -419.234368
Free energy at 298.15 K (Hartree): -419.277559
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1837.6745392071
Atomization energy at 298.15 K (kcal/mol): -1848.9922915311
Atomization enthalpy at 298.15 K (kcal/mol): -1859.661199549
Atomization free energy at 298.15 K (kcal/mol): -1708.745285049