Molecule SMILES: NC12CC1(CC2O)C#N
Rotational constants A, B, C (GHz): 2.97161, 1.27892, 1.0719
Dipole moment mu (Debye): 5.351
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1137.0553
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -417.98792
Internal energy at 298.15 K (Hartree): -417.97923
Enthalpy at 298.15 K (Hartree): -417.978285
Free energy at 298.15 K (Hartree): -418.02099
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1677.207937727
Atomization energy at 298.15 K (kcal/mol): -1686.864046219
Atomization enthalpy at 298.15 K (kcal/mol): -1696.346334718
Atomization free energy at 298.15 K (kcal/mol): -1561.459510114