Molecule SMILES: CC1OC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.07954, 1.30756, 1.0908
Dipole moment mu (Debye): 4.9005
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1144.5026
Zero-point vibrational energy (Hartree): 0.148358
Internal energy at 0 K (Hartree): -401.957644
Internal energy at 298.15 K (Hartree): -401.949554
Enthalpy at 298.15 K (Hartree): -401.94861
Free energy at 298.15 K (Hartree): -401.990343
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1806.8136465871
Atomization energy at 298.15 K (kcal/mol): -1817.735440732
Atomization enthalpy at 298.15 K (kcal/mol): -1827.811352745
Atomization free energy at 298.15 K (kcal/mol): -1684.455039168