Molecule SMILES: CC1=CC2CNC1C2=O
Rotational constants A, B, C (GHz): 2.50331, 1.6263, 1.44001
Dipole moment mu (Debye): 1.8711
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1011.888
Zero-point vibrational energy (Hartree): 0.149652
Internal energy at 0 K (Hartree): -401.961319
Internal energy at 298.15 K (Hartree): -401.95369
Enthalpy at 298.15 K (Hartree): -401.952746
Free energy at 298.15 K (Hartree): -401.993249
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1809.119742162
Atomization energy at 298.15 K (kcal/mol): -1820.3308179561
Atomization enthalpy at 298.15 K (kcal/mol): -1830.406729969
Atomization free energy at 298.15 K (kcal/mol): -1686.2785803221