Molecule SMILES: OC1C(C#N)C11CCN1
Rotational constants A, B, C (GHz): 2.70395, 1.27828, 1.12006
Dipole moment mu (Debye): 4.2669
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1141.2585
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -417.973707
Internal energy at 298.15 K (Hartree): -417.965032
Enthalpy at 298.15 K (Hartree): -417.964088
Free energy at 298.15 K (Hartree): -418.007327
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1668.28915231
Atomization energy at 298.15 K (kcal/mol): -1677.9546734371
Atomization enthalpy at 298.15 K (kcal/mol): -1687.437589445
Atomization free energy at 298.15 K (kcal/mol): -1552.885854647