Molecule SMILES: CC1=CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.57031, 2.21383, 1.50907
Dipole moment mu (Debye): 4.0796
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 829.4758
Zero-point vibrational energy (Hartree): 0.119514
Internal energy at 0 K (Hartree): -362.679937
Internal energy at 298.15 K (Hartree): -362.672981
Enthalpy at 298.15 K (Hartree): -362.672037
Free energy at 298.15 K (Hartree): -362.711143
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1536.740675586
Atomization energy at 298.15 K (kcal/mol): -1545.7077791961
Atomization enthalpy at 298.15 K (kcal/mol): -1554.005330703
Atomization free energy at 298.15 K (kcal/mol): -1435.9432774071