Molecule SMILES: CC1CN=C(O1)C1CN1
Rotational constants A, B, C (GHz): 3.48445, 1.14301, 0.96749
Dipole moment mu (Debye): 2.9099
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1268.2193
Zero-point vibrational energy (Hartree): 0.160851
Internal energy at 0 K (Hartree): -419.206213
Internal energy at 298.15 K (Hartree): -419.197727
Enthalpy at 298.15 K (Hartree): -419.196783
Free energy at 298.15 K (Hartree): -419.240252
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1813.84613995
Atomization energy at 298.15 K (kcal/mol): -1825.407365766
Atomization enthalpy at 298.15 K (kcal/mol): -1836.076273784
Atomization free energy at 298.15 K (kcal/mol): -1685.334806786