Molecule SMILES: CC1C(C)C1C(O)C#N
Rotational constants A, B, C (GHz): 2.30241, 1.22884, 0.93087
Dipole moment mu (Debye): 3.843
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1314.4526
Zero-point vibrational energy (Hartree): 0.169174
Internal energy at 0 K (Hartree): -403.145546
Internal energy at 298.15 K (Hartree): -403.135256
Enthalpy at 298.15 K (Hartree): -403.134312
Free energy at 298.15 K (Hartree): -403.181186
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1924.3812227911
Atomization energy at 298.15 K (kcal/mol): -1935.6996026241
Atomization enthalpy at 298.15 K (kcal/mol): -1946.961506647
Atomization free energy at 298.15 K (kcal/mol): -1790.4971575691