Molecule SMILES: CC1C(CC#N)C1C=O
Rotational constants A, B, C (GHz): 1.97253, 1.23782, 0.87517
Dipole moment mu (Debye): 5.8678
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1342.1007
Zero-point vibrational energy (Hartree): 0.146113
Internal energy at 0 K (Hartree): -401.960169
Internal energy at 298.15 K (Hartree): -401.950676
Enthalpy at 298.15 K (Hartree): -401.949732
Free energy at 298.15 K (Hartree): -401.995409
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1808.398106812
Atomization energy at 298.15 K (kcal/mol): -1818.43950583
Atomization enthalpy at 298.15 K (kcal/mol): -1828.515417843
Atomization free energy at 298.15 K (kcal/mol): -1687.6339997621