Molecule SMILES: CC1(C#N)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.36369, 1.54123, 1.36506
Dipole moment mu (Debye): 5.2889
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1023.3142
Zero-point vibrational energy (Hartree): 0.123443
Internal energy at 0 K (Hartree): -400.752064
Internal energy at 298.15 K (Hartree): -400.743772
Enthalpy at 298.15 K (Hartree): -400.742828
Free energy at 298.15 K (Hartree): -400.784844
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1678.1529662811
Atomization energy at 298.15 K (kcal/mol): -1687.17089812
Atomization enthalpy at 298.15 K (kcal/mol): -1696.060818123
Atomization free energy at 298.15 K (kcal/mol): -1569.2161488631