Molecule SMILES: CC1(C)OC1(C)C#N
Rotational constants A, B, C (GHz): 3.00391, 1.84506, 1.36357
Dipole moment mu (Debye): 4.0863
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 951.4057
Zero-point vibrational energy (Hartree): 0.138884
Internal energy at 0 K (Hartree): -363.872522
Internal energy at 298.15 K (Hartree): -363.863426
Enthalpy at 298.15 K (Hartree): -363.862482
Free energy at 298.15 K (Hartree): -363.905669
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1657.2468764371
Atomization energy at 298.15 K (kcal/mol): -1666.648216275
Atomization enthalpy at 298.15 K (kcal/mol): -1676.131759792
Atomization free energy at 298.15 K (kcal/mol): -1544.296511455