Molecule SMILES: ON=C1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 5.05722, 0.96669, 0.86809
Dipole moment mu (Debye): 1.0899
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1308.8132
Zero-point vibrational energy (Hartree): 0.136604
Internal energy at 0 K (Hartree): -417.95381
Internal energy at 298.15 K (Hartree): -417.945808
Enthalpy at 298.15 K (Hartree): -417.944864
Free energy at 298.15 K (Hartree): -417.986581
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1655.803605737
Atomization energy at 298.15 K (kcal/mol): -1665.8914404211
Atomization enthalpy at 298.15 K (kcal/mol): -1675.374356429
Atomization free energy at 298.15 K (kcal/mol): -1539.8675529331