Molecule SMILES: CC1=CC2CN2C(=O)C1
Rotational constants A, B, C (GHz): 2.63717, 1.6065, 1.11929
Dipole moment mu (Debye): 3.6378
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1105.2928
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -401.970318
Internal energy at 298.15 K (Hartree): -401.962425
Enthalpy at 298.15 K (Hartree): -401.961481
Free energy at 298.15 K (Hartree): -402.002663
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1814.7666956531
Atomization energy at 298.15 K (kcal/mol): -1825.8121090711
Atomization enthalpy at 298.15 K (kcal/mol): -1835.888021084
Atomization free energy at 298.15 K (kcal/mol): -1692.185950048