Molecule SMILES: C1CC2NCCOC2=N1
Rotational constants A, B, C (GHz): 3.17362, 1.57131, 1.13801
Dipole moment mu (Debye): 3.0732
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1080.0866
Zero-point vibrational energy (Hartree): 0.1635
Internal energy at 0 K (Hartree): -419.217163
Internal energy at 298.15 K (Hartree): -419.209713
Enthalpy at 298.15 K (Hartree): -419.208769
Free energy at 298.15 K (Hartree): -419.249484
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1820.7173635001
Atomization energy at 298.15 K (kcal/mol): -1832.9286886401
Atomization enthalpy at 298.15 K (kcal/mol): -1843.597596658
Atomization free energy at 298.15 K (kcal/mol): -1691.127969874