Molecule SMILES: O=C1C=CNCC2NC12
Rotational constants A, B, C (GHz): 2.49968, 1.75694, 1.20021
Dipole moment mu (Debye): 5.4737
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1030.1411
Zero-point vibrational energy (Hartree): 0.139174
Internal energy at 0 K (Hartree): -418.004681
Internal energy at 298.15 K (Hartree): -417.997109
Enthalpy at 298.15 K (Hartree): -417.996165
Free energy at 298.15 K (Hartree): -418.036681
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1687.725616076
Atomization energy at 298.15 K (kcal/mol): -1698.08327963
Atomization enthalpy at 298.15 K (kcal/mol): -1707.566195638
Atomization free energy at 298.15 K (kcal/mol): -1571.305753833