Molecule SMILES: c1coc(nc1=O)CN
Rotational constants A, B, C (GHz): 2.90775, 1.34366, 0.92859
Dipole moment mu (Debye): 4.26
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1190.3073
Zero-point vibrational energy (Hartree): 0.113927
Internal energy at 0 K (Hartree): -453.987791
Internal energy at 298.15 K (Hartree): -453.979732
Enthalpy at 298.15 K (Hartree): -453.978788
Free energy at 298.15 K (Hartree): -454.021178
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1540.793756217
Atomization energy at 298.15 K (kcal/mol): -1549.068089891
Atomization enthalpy at 298.15 K (kcal/mol): -1557.365013889
Atomization free energy at 298.15 K (kcal/mol): -1438.359187057