Molecule SMILES: O=C1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 5.83418, 1.42748, 1.30855
Dipole moment mu (Debye): 1.2766
Isotropic polarizability alpha (Bohr^3): 57.42
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 870.4537
Zero-point vibrational energy (Hartree): 0.070916
Internal energy at 0 K (Hartree): -397.374415
Internal energy at 298.15 K (Hartree): -397.367893
Enthalpy at 298.15 K (Hartree): -397.366948
Free energy at 298.15 K (Hartree): -397.40534
Heat capacity at 298.15 K (cal/mol K): 23.678
Atomization energy at 0 K (kcal/mol): -1209.0322579531
Atomization energy at 298.15 K (kcal/mol): -1214.716861984
Atomization enthalpy at 298.15 K (kcal/mol): -1220.641801962
Atomization free energy at 298.15 K (kcal/mol): -1134.5444296171