Molecule SMILES: CC1C=CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.76929, 1.72584, 1.1766
Dipole moment mu (Debye): 3.3361
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1054.7882
Zero-point vibrational energy (Hartree): 0.148705
Internal energy at 0 K (Hartree): -401.964933
Internal energy at 298.15 K (Hartree): -401.957109
Enthalpy at 298.15 K (Hartree): -401.956165
Free energy at 298.15 K (Hartree): -401.99713
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1811.387559688
Atomization energy at 298.15 K (kcal/mol): -1822.4762712271
Atomization enthalpy at 298.15 K (kcal/mol): -1832.55218324
Atomization free energy at 298.15 K (kcal/mol): -1688.7139427511