Molecule SMILES: O=C1CC2C3CN3C2=C1
Rotational constants A, B, C (GHz): 4.47033, 1.29953, 1.15214
Dipole moment mu (Debye): 3.6568
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1042.6799
Zero-point vibrational energy (Hartree): 0.125968
Internal energy at 0 K (Hartree): -400.708549
Internal energy at 298.15 K (Hartree): -400.701843
Enthalpy at 298.15 K (Hartree): -400.700899
Free energy at 298.15 K (Hartree): -400.73964
Heat capacity at 298.15 K (cal/mol K): 26.925
Atomization energy at 0 K (kcal/mol): -1650.8469121461
Atomization energy at 298.15 K (kcal/mol): -1660.8600732591
Atomization enthalpy at 298.15 K (kcal/mol): -1669.749993262
Atomization free energy at 298.15 K (kcal/mol): -1540.8502320271