Molecule SMILES: Cc1cocnc1=NC
Rotational constants A, B, C (GHz): 2.51489, 1.58814, 0.98518
Dipole moment mu (Debye): 2.1975
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1176.6565
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -418.040186
Internal energy at 298.15 K (Hartree): -418.031656
Enthalpy at 298.15 K (Hartree): -418.030712
Free energy at 298.15 K (Hartree): -418.073619
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1710.005323121
Atomization energy at 298.15 K (kcal/mol): -1719.761833053
Atomization enthalpy at 298.15 K (kcal/mol): -1729.244749061
Atomization free energy at 298.15 K (kcal/mol): -1594.484681275