Molecule SMILES: CC1=CC(C)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.08969, 1.7585, 0.96634
Dipole moment mu (Debye): 5.3624
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1205.1957
Zero-point vibrational energy (Hartree): 0.13525
Internal energy at 0 K (Hartree): -418.057819
Internal energy at 298.15 K (Hartree): -418.049156
Enthalpy at 298.15 K (Hartree): -418.048212
Free energy at 298.15 K (Hartree): -418.091412
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1721.070189318
Atomization energy at 298.15 K (kcal/mol): -1730.743240553
Atomization enthalpy at 298.15 K (kcal/mol): -1740.226156561
Atomization free energy at 298.15 K (kcal/mol): -1605.649948912