Molecule SMILES: O=C1NCC2CN2C=C1
Rotational constants A, B, C (GHz): 3.54707, 1.40454, 1.07997
Dipole moment mu (Debye): 5.0379
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1085.4085
Zero-point vibrational energy (Hartree): 0.139027
Internal energy at 0 K (Hartree): -418.019284
Internal energy at 298.15 K (Hartree): -418.011958
Enthalpy at 298.15 K (Hartree): -418.011014
Free energy at 298.15 K (Hartree): -418.050981
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1696.8891300031
Atomization energy at 298.15 K (kcal/mol): -1707.4011607711
Atomization enthalpy at 298.15 K (kcal/mol): -1716.884076779
Atomization free energy at 298.15 K (kcal/mol): -1580.279132533