Molecule SMILES: O=C1C=CC2CN12
Rotational constants A, B, C (GHz): 5.00955, 3.2583, 2.21992
Dipole moment mu (Debye): 4.3637
Isotropic polarizability alpha (Bohr^3): 55.87
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 574.2908
Zero-point vibrational energy (Hartree): 0.091937
Internal energy at 0 K (Hartree): -323.381747
Internal energy at 298.15 K (Hartree): -323.37655
Enthalpy at 298.15 K (Hartree): -323.375606
Free energy at 298.15 K (Hartree): -323.410567
Heat capacity at 298.15 K (cal/mol K): 19.947
Atomization energy at 0 K (kcal/mol): -1253.8144377381
Atomization energy at 298.15 K (kcal/mol): -1261.219043938
Atomization enthalpy at 298.15 K (kcal/mol): -1267.738234939
Atomization free energy at 298.15 K (kcal/mol): -1174.017883262