Molecule SMILES: C1CN2C=CCOC2=N1
Rotational constants A, B, C (GHz): 3.59337, 1.61291, 1.15162
Dipole moment mu (Debye): 3.6393
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1034.4857
Zero-point vibrational energy (Hartree): 0.139393
Internal energy at 0 K (Hartree): -418.029834
Internal energy at 298.15 K (Hartree): -418.022603
Enthalpy at 298.15 K (Hartree): -418.021659
Free energy at 298.15 K (Hartree): -418.06179
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1703.509349953
Atomization energy at 298.15 K (kcal/mol): -1714.0809940761
Atomization enthalpy at 298.15 K (kcal/mol): -1723.563910084
Atomization free energy at 298.15 K (kcal/mol): -1587.061877314