Molecule SMILES: OC1CC2=C(C1)N=CN2
Rotational constants A, B, C (GHz): 3.73527, 1.34737, 1.13497
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1071.2102
Zero-point vibrational energy (Hartree): 0.139604
Internal energy at 0 K (Hartree): -418.046908
Internal energy at 298.15 K (Hartree): -418.039696
Enthalpy at 298.15 K (Hartree): -418.038751
Free energy at 298.15 K (Hartree): -418.078572
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1714.223438619
Atomization energy at 298.15 K (kcal/mol): -1724.8070054131
Atomization enthalpy at 298.15 K (kcal/mol): -1734.289293912
Atomization free energy at 298.15 K (kcal/mol): -1597.5927333521