Molecule SMILES: O=CC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.89309, 1.09715, 0.92742
Dipole moment mu (Debye): 3.2589
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1241.9572
Zero-point vibrational energy (Hartree): 0.14894
Internal energy at 0 K (Hartree): -401.937713
Internal energy at 298.15 K (Hartree): -401.929787
Enthalpy at 298.15 K (Hartree): -401.928843
Free energy at 298.15 K (Hartree): -401.971101
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1794.306764708
Atomization energy at 298.15 K (kcal/mol): -1805.3314703291
Atomization enthalpy at 298.15 K (kcal/mol): -1815.407382342
Atomization free energy at 298.15 K (kcal/mol): -1672.3805109901