Molecule SMILES: CC1=CC2CN2C1C=O
Rotational constants A, B, C (GHz): 2.53721, 1.66306, 1.12459
Dipole moment mu (Debye): 2.104
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1087.4012
Zero-point vibrational energy (Hartree): 0.146826
Internal energy at 0 K (Hartree): -401.938208
Internal energy at 298.15 K (Hartree): -401.929887
Enthalpy at 298.15 K (Hartree): -401.928942
Free energy at 298.15 K (Hartree): -401.971493
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1794.617381663
Atomization energy at 298.15 K (kcal/mol): -1805.3942212291
Atomization enthalpy at 298.15 K (kcal/mol): -1815.469505733
Atomization free energy at 298.15 K (kcal/mol): -1672.6264945181