Molecule SMILES: CC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 4.06224, 1.53756, 1.20191
Dipole moment mu (Debye): 4.5237
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 995.6389
Zero-point vibrational energy (Hartree): 0.130617
Internal energy at 0 K (Hartree): -379.947451
Internal energy at 298.15 K (Hartree): -379.939451
Enthalpy at 298.15 K (Hartree): -379.938506
Free energy at 298.15 K (Hartree): -379.98013
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1555.661326954
Atomization energy at 298.15 K (kcal/mol): -1564.8612364031
Atomization enthalpy at 298.15 K (kcal/mol): -1573.751156406
Atomization free energy at 298.15 K (kcal/mol): -1448.794661727