Molecule SMILES: O=C1C2C=CC3CN1C23
Rotational constants A, B, C (GHz): 2.80283, 2.09678, 1.63152
Dipole moment mu (Debye): 3.7107
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 850.8034
Zero-point vibrational energy (Hartree): 0.127397
Internal energy at 0 K (Hartree): -400.742312
Internal energy at 298.15 K (Hartree): -400.73612
Enthalpy at 298.15 K (Hartree): -400.735176
Free energy at 298.15 K (Hartree): -400.77273
Heat capacity at 298.15 K (cal/mol K): 25.366
Atomization energy at 0 K (kcal/mol): -1672.0334985131
Atomization energy at 298.15 K (kcal/mol): -1682.3691992521
Atomization enthalpy at 298.15 K (kcal/mol): -1691.259119255
Atomization free energy at 298.15 K (kcal/mol): -1561.6145048371