Molecule SMILES: CN1C2C3OC3C12C#N
Rotational constants A, B, C (GHz): 2.89816, 1.53515, 1.24336
Dipole moment mu (Debye): 3.9082
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1006.7431
Zero-point vibrational energy (Hartree): 0.111103
Internal energy at 0 K (Hartree): -416.707037
Internal energy at 298.15 K (Hartree): -416.699245
Enthalpy at 298.15 K (Hartree): -416.698301
Free energy at 298.15 K (Hartree): -416.739398
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1501.2939471941
Atomization energy at 298.15 K (kcal/mol): -1509.73645328
Atomization enthalpy at 298.15 K (kcal/mol): -1518.033377278
Atomization free energy at 298.15 K (kcal/mol): -1398.471577472