Molecule SMILES: CC1CC1(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.10945, 1.53494, 1.04475
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1191.9786
Zero-point vibrational energy (Hartree): 0.145153
Internal energy at 0 K (Hartree): -401.98456
Internal energy at 298.15 K (Hartree): -401.974866
Enthalpy at 298.15 K (Hartree): -401.973922
Free energy at 298.15 K (Hartree): -402.01931
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1823.703678831
Atomization energy at 298.15 K (kcal/mol): -1833.6189485401
Atomization enthalpy at 298.15 K (kcal/mol): -1843.694860553
Atomization free energy at 298.15 K (kcal/mol): -1702.6320923711