Molecule SMILES: COCC1(CC1C)C#N
Rotational constants A, B, C (GHz): 2.14456, 1.2266, 0.90787
Dipole moment mu (Debye): 4.1734
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1357.8321
Zero-point vibrational energy (Hartree): 0.169259
Internal energy at 0 K (Hartree): -403.143217
Internal energy at 298.15 K (Hartree): -403.133105
Enthalpy at 298.15 K (Hartree): -403.132161
Free energy at 298.15 K (Hartree): -403.178482
Heat capacity at 298.15 K (cal/mol K): 36.01
Atomization energy at 0 K (kcal/mol): -1922.9197543301
Atomization energy at 298.15 K (kcal/mol): -1934.3498307651
Atomization enthalpy at 298.15 K (kcal/mol): -1945.611734788
Atomization free energy at 298.15 K (kcal/mol): -1788.800373233