Molecule SMILES: CC1=CC(=O)C2CN2C1
Rotational constants A, B, C (GHz): 2.45323, 1.63746, 1.09133
Dipole moment mu (Debye): 3.8812
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1121.1258
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -401.959895
Internal energy at 298.15 K (Hartree): -401.951951
Enthalpy at 298.15 K (Hartree): -401.951007
Free energy at 298.15 K (Hartree): -401.992293
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1808.2261693461
Atomization energy at 298.15 K (kcal/mol): -1819.239579805
Atomization enthalpy at 298.15 K (kcal/mol): -1829.315491818
Atomization free energy at 298.15 K (kcal/mol): -1685.678681718