Molecule SMILES: OC(C#N)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.12848, 1.15233, 0.9919
Dipole moment mu (Debye): 3.6468
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1222.6957
Zero-point vibrational energy (Hartree): 0.148433
Internal energy at 0 K (Hartree): -401.898236
Internal energy at 298.15 K (Hartree): -401.890089
Enthalpy at 298.15 K (Hartree): -401.889145
Free energy at 298.15 K (Hartree): -401.931634
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1769.534591915
Atomization energy at 298.15 K (kcal/mol): -1780.420618047
Atomization enthalpy at 298.15 K (kcal/mol): -1790.49653006
Atomization free energy at 298.15 K (kcal/mol): -1647.614613287