Molecule SMILES: CN1C=CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.77347, 1.81837, 1.17892
Dipole moment mu (Debye): 3.7819
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1027.8691
Zero-point vibrational energy (Hartree): 0.137386
Internal energy at 0 K (Hartree): -418.023741
Internal energy at 298.15 K (Hartree): -418.01577
Enthalpy at 298.15 K (Hartree): -418.014826
Free energy at 298.15 K (Hartree): -418.056699
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1699.685937616
Atomization energy at 298.15 K (kcal/mol): -1709.793225079
Atomization enthalpy at 298.15 K (kcal/mol): -1719.276141087
Atomization free energy at 298.15 K (kcal/mol): -1583.867228995