Molecule SMILES: CC1=CC(=O)C(=N)OC1
Rotational constants A, B, C (GHz): 2.9751, 1.38893, 0.95909
Dipole moment mu (Debye): 6.3373
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1182.0863
Zero-point vibrational energy (Hartree): 0.123833
Internal energy at 0 K (Hartree): -437.919161
Internal energy at 298.15 K (Hartree): -437.910676
Enthalpy at 298.15 K (Hartree): -437.909732
Free energy at 298.15 K (Hartree): -437.953343
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1646.331984891
Atomization energy at 298.15 K (kcal/mol): -1655.2281799841
Atomization enthalpy at 298.15 K (kcal/mol): -1664.1180999871
Atomization free energy at 298.15 K (kcal/mol): -1538.0189114191