Molecule SMILES: CC1C2OC=NC12C=O
Rotational constants A, B, C (GHz): 2.68129, 1.54967, 1.28646
Dipole moment mu (Debye): 2.3891
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1015.099
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -437.893695
Internal energy at 298.15 K (Hartree): -437.885727
Enthalpy at 298.15 K (Hartree): -437.884783
Free energy at 298.15 K (Hartree): -437.926306
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1630.351840697
Atomization energy at 298.15 K (kcal/mol): -1639.572457943
Atomization enthalpy at 298.15 K (kcal/mol): -1648.462377946
Atomization free energy at 298.15 K (kcal/mol): -1521.052950586