Molecule SMILES: COC1=NC(=N)C=CN1
Rotational constants A, B, C (GHz): 2.9291, 1.42479, 0.96435
Dipole moment mu (Debye): 5.2056
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1171.4551
Zero-point vibrational energy (Hartree): 0.12656
Internal energy at 0 K (Hartree): -434.110221
Internal energy at 298.15 K (Hartree): -434.102122
Enthalpy at 298.15 K (Hartree): -434.101178
Free energy at 298.15 K (Hartree): -434.143077
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1605.348744592
Atomization energy at 298.15 K (kcal/mol): -1614.4865306501
Atomization enthalpy at 298.15 K (kcal/mol): -1623.376450653
Atomization free energy at 298.15 K (kcal/mol): -1495.84340402