Molecule SMILES: CN1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.68512, 2.08431, 1.34266
Dipole moment mu (Debye): 5.7581
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 850.727
Zero-point vibrational energy (Hartree): 0.095573
Internal energy at 0 K (Hartree): -398.649933
Internal energy at 298.15 K (Hartree): -398.642685
Enthalpy at 298.15 K (Hartree): -398.641741
Free energy at 298.15 K (Hartree): -398.681675
Heat capacity at 298.15 K (cal/mol K): 25.584
Atomization energy at 0 K (kcal/mol): -1381.579662701
Atomization energy at 298.15 K (kcal/mol): -1388.585800686
Atomization enthalpy at 298.15 K (kcal/mol): -1395.697360183
Atomization free energy at 298.15 K (kcal/mol): -1294.233547446