Molecule SMILES: CC1=NC(=N)C=C(O)N1
Rotational constants A, B, C (GHz): 1.965, 1.86125, 0.9616
Dipole moment mu (Debye): 5.5908
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1171.0885
Zero-point vibrational energy (Hartree): 0.125487
Internal energy at 0 K (Hartree): -434.119618
Internal energy at 298.15 K (Hartree): -434.111273
Enthalpy at 298.15 K (Hartree): -434.110329
Free energy at 298.15 K (Hartree): -434.152533
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1611.245446665
Atomization energy at 298.15 K (kcal/mol): -1620.228865509
Atomization enthalpy at 298.15 K (kcal/mol): -1629.118785512
Atomization free energy at 298.15 K (kcal/mol): -1501.777129124