Molecule SMILES: CC(=O)c1cnoc1N
Rotational constants A, B, C (GHz): 2.81876, 1.5062, 0.98771
Dipole moment mu (Debye): 1.0167
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1124.3069
Zero-point vibrational energy (Hartree): 0.111703
Internal energy at 0 K (Hartree): -453.978931
Internal energy at 298.15 K (Hartree): -453.970245
Enthalpy at 298.15 K (Hartree): -453.9693
Free energy at 298.15 K (Hartree): -454.012895
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1535.234026477
Atomization energy at 298.15 K (kcal/mol): -1543.114912008
Atomization enthalpy at 298.15 K (kcal/mol): -1551.411208497
Atomization free energy at 298.15 K (kcal/mol): -1433.16153001