Molecule SMILES: CN=C1C(=O)C=CCN1
Rotational constants A, B, C (GHz): 2.99246, 1.45303, 1.00034
Dipole moment mu (Debye): 4.2642
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1162.5359
Zero-point vibrational energy (Hartree): 0.136732
Internal energy at 0 K (Hartree): -418.033529
Internal energy at 298.15 K (Hartree): -418.025086
Enthalpy at 298.15 K (Hartree): -418.024141
Free energy at 298.15 K (Hartree): -418.067013
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1705.827995708
Atomization energy at 298.15 K (kcal/mol): -1715.639098923
Atomization enthalpy at 298.15 K (kcal/mol): -1725.121387422
Atomization free energy at 298.15 K (kcal/mol): -1590.339356821