Molecule SMILES: ON=C1C=C2CN3C2C13
Rotational constants A, B, C (GHz): 4.55721, 1.2875, 1.14623
Dipole moment mu (Debye): 0.6022
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1038.4722
Zero-point vibrational energy (Hartree): 0.112859
Internal energy at 0 K (Hartree): -416.640913
Internal energy at 298.15 K (Hartree): -416.634054
Enthalpy at 298.15 K (Hartree): -416.63311
Free energy at 298.15 K (Hartree): -416.672016
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1459.8005420781
Atomization energy at 298.15 K (kcal/mol): -1468.828514061
Atomization enthalpy at 298.15 K (kcal/mol): -1477.125438059
Atomization free energy at 298.15 K (kcal/mol): -1356.188766034