Molecule SMILES: CC1=C(O)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.37117, 1.87357, 1.05344
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1070.5574
Zero-point vibrational energy (Hartree): 0.112577
Internal energy at 0 K (Hartree): -453.947555
Internal energy at 298.15 K (Hartree): -453.939548
Enthalpy at 298.15 K (Hartree): -453.938604
Free energy at 298.15 K (Hartree): -453.98057
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1515.5453040931
Atomization energy at 298.15 K (kcal/mol): -1523.852268235
Atomization enthalpy at 298.15 K (kcal/mol): -1532.149192233
Atomization free energy at 298.15 K (kcal/mol): -1412.877301585