Molecule SMILES: OC1=C(C=CN1)C1CN1
Rotational constants A, B, C (GHz): 3.01512, 1.3818, 0.99972
Dipole moment mu (Debye): 2.3802
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1153.3288
Zero-point vibrational energy (Hartree): 0.137941
Internal energy at 0 K (Hartree): -418.007982
Internal energy at 298.15 K (Hartree): -417.999863
Enthalpy at 298.15 K (Hartree): -417.998919
Free energy at 298.15 K (Hartree): -418.040857
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1689.7970232851
Atomization energy at 298.15 K (kcal/mol): -1699.811439416
Atomization enthalpy at 298.15 K (kcal/mol): -1709.294355424
Atomization free energy at 298.15 K (kcal/mol): -1573.926231417