Molecule SMILES: NC12CC1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.46879, 1.545, 1.35688
Dipole moment mu (Debye): 3.442
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1021.9255
Zero-point vibrational energy (Hartree): 0.135302
Internal energy at 0 K (Hartree): -417.978667
Internal energy at 298.15 K (Hartree): -417.969919
Enthalpy at 298.15 K (Hartree): -417.968975
Free energy at 298.15 K (Hartree): -418.011558
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1671.40159695
Atomization energy at 298.15 K (kcal/mol): -1681.0213099201
Atomization enthalpy at 298.15 K (kcal/mol): -1690.504225928
Atomization free energy at 298.15 K (kcal/mol): -1555.540845226