Molecule SMILES: ON=C1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.63685, 1.38483, 0.99835
Dipole moment mu (Debye): 4.3723
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1133.0853
Zero-point vibrational energy (Hartree): 0.100441
Internal energy at 0 K (Hartree): -432.779441
Internal energy at 298.15 K (Hartree): -432.771581
Enthalpy at 298.15 K (Hartree): -432.770637
Free energy at 298.15 K (Hartree): -432.812024
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1398.123937486
Atomization energy at 298.15 K (kcal/mol): -1405.6345927071
Atomization enthalpy at 298.15 K (kcal/mol): -1413.3385207
Atomization free energy at 298.15 K (kcal/mol): -1301.818248729