Molecule SMILES: O=C1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.88787, 2.01713, 1.52259
Dipole moment mu (Debye): 4.5641
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 819.761
Zero-point vibrational energy (Hartree): 0.12108
Internal energy at 0 K (Hartree): -362.669279
Internal energy at 298.15 K (Hartree): -362.662891
Enthalpy at 298.15 K (Hartree): -362.661946
Free energy at 298.15 K (Hartree): -362.699913
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1530.0526846641
Atomization energy at 298.15 K (kcal/mol): -1539.3762133861
Atomization enthalpy at 298.15 K (kcal/mol): -1547.673137384
Atomization free energy at 298.15 K (kcal/mol): -1428.896351337