Molecule SMILES: OC1C2N3CC2(C#N)C13
Rotational constants A, B, C (GHz): 3.31354, 1.39522, 1.11444
Dipole moment mu (Debye): 2.6979
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1050.3347
Zero-point vibrational energy (Hartree): 0.113458
Internal energy at 0 K (Hartree): -416.714069
Internal energy at 298.15 K (Hartree): -416.706975
Enthalpy at 298.15 K (Hartree): -416.706031
Free energy at 298.15 K (Hartree): -416.745651
Heat capacity at 298.15 K (cal/mol K): 27.622
Atomization energy at 0 K (kcal/mol): -1505.706590482
Atomization energy at 298.15 K (kcal/mol): -1514.5870978501
Atomization enthalpy at 298.15 K (kcal/mol): -1522.884021848
Atomization free energy at 298.15 K (kcal/mol): -1402.395391249