Molecule SMILES: CC1C2(O)CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.95813, 1.30103, 1.06899
Dipole moment mu (Debye): 4.1056
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1148.2507
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -401.920838
Internal energy at 298.15 K (Hartree): -401.912302
Enthalpy at 298.15 K (Hartree): -401.911358
Free energy at 298.15 K (Hartree): -401.953659
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1783.7175503331
Atomization energy at 298.15 K (kcal/mol): -1794.359475464
Atomization enthalpy at 298.15 K (kcal/mol): -1804.435387477
Atomization free energy at 298.15 K (kcal/mol): -1661.435499012