Molecule SMILES: O=C(C#N)C12CC1CC2
Rotational constants A, B, C (GHz): 2.92496, 1.37127, 1.03432
Dipole moment mu (Debye): 4.5215
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1130.3772
Zero-point vibrational energy (Hartree): 0.124251
Internal energy at 0 K (Hartree): -400.745178
Internal energy at 298.15 K (Hartree): -400.737118
Enthalpy at 298.15 K (Hartree): -400.736174
Free energy at 298.15 K (Hartree): -400.77833
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1673.831939307
Atomization energy at 298.15 K (kcal/mol): -1682.995453234
Atomization enthalpy at 298.15 K (kcal/mol): -1691.885373237
Atomization free energy at 298.15 K (kcal/mol): -1565.128555237