Molecule SMILES: CN1C(=N)C=C(C)C1=O
Rotational constants A, B, C (GHz): 2.59871, 1.60668, 1.00521
Dipole moment mu (Debye): 2.6492
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1155.8405
Zero-point vibrational energy (Hartree): 0.136257
Internal energy at 0 K (Hartree): -418.079857
Internal energy at 298.15 K (Hartree): -418.070873
Enthalpy at 298.15 K (Hartree): -418.069929
Free energy at 298.15 K (Hartree): -418.113805
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1734.89923266
Atomization energy at 298.15 K (kcal/mol): -1744.370853506
Atomization enthalpy at 298.15 K (kcal/mol): -1753.853769514
Atomization free energy at 298.15 K (kcal/mol): -1619.701757949