Molecule SMILES: OC1CCC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.02739, 1.54747, 1.12212
Dipole moment mu (Debye): 3.0527
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1061.9251
Zero-point vibrational energy (Hartree): 0.139836
Internal energy at 0 K (Hartree): -418.029829
Internal energy at 298.15 K (Hartree): -418.022417
Enthalpy at 298.15 K (Hartree): -418.021473
Free energy at 298.15 K (Hartree): -418.061861
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1703.5062124081
Atomization energy at 298.15 K (kcal/mol): -1713.9642774021
Atomization enthalpy at 298.15 K (kcal/mol): -1723.44719341
Atomization free energy at 298.15 K (kcal/mol): -1587.1064304531