Molecule SMILES: Cc1c(cno1)NC=N
Rotational constants A, B, C (GHz): 3.14543, 1.24984, 0.89989
Dipole moment mu (Debye): 5.5299
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1237.8533
Zero-point vibrational energy (Hartree): 0.124762
Internal energy at 0 K (Hartree): -434.065797
Internal energy at 298.15 K (Hartree): -434.057157
Enthalpy at 298.15 K (Hartree): -434.056213
Free energy at 298.15 K (Hartree): -434.100115
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1577.472284776
Atomization energy at 298.15 K (kcal/mol): -1586.2705884651
Atomization enthalpy at 298.15 K (kcal/mol): -1595.160508468
Atomization free energy at 298.15 K (kcal/mol): -1468.884362362