Molecule SMILES: OC12C3CC1N3C2C#N
Rotational constants A, B, C (GHz): 3.24955, 1.4763, 1.23981
Dipole moment mu (Debye): 4.9003
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 998.2204
Zero-point vibrational energy (Hartree): 0.112681
Internal energy at 0 K (Hartree): -416.718101
Internal energy at 298.15 K (Hartree): -416.710822
Enthalpy at 298.15 K (Hartree): -416.709877
Free energy at 298.15 K (Hartree): -416.749762
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1508.23670677
Atomization energy at 298.15 K (kcal/mol): -1517.001124973
Atomization enthalpy at 298.15 K (kcal/mol): -1525.297421462
Atomization free energy at 298.15 K (kcal/mol): -1404.975080748