Molecule SMILES: CC1CC(O1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.14313, 1.48485, 1.03579
Dipole moment mu (Debye): 3.3599
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1168.7042
Zero-point vibrational energy (Hartree): 0.121749
Internal energy at 0 K (Hartree): -437.885843
Internal energy at 298.15 K (Hartree): -437.876819
Enthalpy at 298.15 K (Hartree): -437.875875
Free energy at 298.15 K (Hartree): -437.92042
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1625.4246400291
Atomization energy at 298.15 K (kcal/mol): -1633.982607771
Atomization enthalpy at 298.15 K (kcal/mol): -1642.8725277741
Atomization free energy at 298.15 K (kcal/mol): -1517.359432612