Molecule SMILES: O=C1CCC2CN2C=C1
Rotational constants A, B, C (GHz): 3.04018, 1.46657, 1.09831
Dipole moment mu (Debye): 3.8311
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1097.6018
Zero-point vibrational energy (Hartree): 0.149534
Internal energy at 0 K (Hartree): -401.945434
Internal energy at 298.15 K (Hartree): -401.937777
Enthalpy at 298.15 K (Hartree): -401.936833
Free energy at 298.15 K (Hartree): -401.977811
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1799.151761697
Atomization energy at 298.15 K (kcal/mol): -1810.345267239
Atomization enthalpy at 298.15 K (kcal/mol): -1820.421179252
Atomization free energy at 298.15 K (kcal/mol): -1676.5910963801