Molecule SMILES: CC(C=O)N1C=CN=C1
Rotational constants A, B, C (GHz): 3.7823, 1.03716, 0.98873
Dipole moment mu (Debye): 3.1166
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1233.9957
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -418.048636
Internal energy at 298.15 K (Hartree): -418.040079
Enthalpy at 298.15 K (Hartree): -418.039135
Free energy at 298.15 K (Hartree): -418.083167
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1715.307774171
Atomization energy at 298.15 K (kcal/mol): -1725.04734136
Atomization enthalpy at 298.15 K (kcal/mol): -1734.530257368
Atomization free energy at 298.15 K (kcal/mol): -1600.4761372071