Molecule SMILES: CC1C(O)C1(C)CC#N
Rotational constants A, B, C (GHz): 2.90734, 1.02538, 0.95042
Dipole moment mu (Debye): 5.0366
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1333.0059
Zero-point vibrational energy (Hartree): 0.168712
Internal energy at 0 K (Hartree): -403.152779
Internal energy at 298.15 K (Hartree): -403.142502
Enthalpy at 298.15 K (Hartree): -403.141558
Free energy at 298.15 K (Hartree): -403.187906
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -1928.9199953881
Atomization energy at 298.15 K (kcal/mol): -1940.246532838
Atomization enthalpy at 298.15 K (kcal/mol): -1951.508436861
Atomization free energy at 298.15 K (kcal/mol): -1794.714018049