Molecule SMILES: CCC1NC2C1OC2=N
Rotational constants A, B, C (GHz): 3.42734, 1.0889, 1.06888
Dipole moment mu (Debye): 3.3557
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1239.8731
Zero-point vibrational energy (Hartree): 0.159977
Internal energy at 0 K (Hartree): -419.175742
Internal energy at 298.15 K (Hartree): -419.167388
Enthalpy at 298.15 K (Hartree): -419.166443
Free energy at 298.15 K (Hartree): -419.209053
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1794.7253132111
Atomization energy at 298.15 K (kcal/mol): -1806.3693702151
Atomization enthalpy at 298.15 K (kcal/mol): -1817.037650724
Atomization free energy at 298.15 K (kcal/mol): -1665.757153495