Molecule SMILES: N=C1C=CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.67461, 1.35702, 0.99104
Dipole moment mu (Debye): 0.8107
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1084.9661
Zero-point vibrational energy (Hartree): 0.090614
Internal energy at 0 K (Hartree): -452.782012
Internal energy at 298.15 K (Hartree): -452.774735
Enthalpy at 298.15 K (Hartree): -452.773791
Free energy at 298.15 K (Hartree): -452.815765
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1412.0082016201
Atomization energy at 298.15 K (kcal/mol): -1418.9961418441
Atomization enthalpy at 298.15 K (kcal/mol): -1426.1070738321
Atomization free energy at 298.15 K (kcal/mol): -1323.174262526