Molecule SMILES: OC12CC(C1)(C#N)C2=O
Rotational constants A, B, C (GHz): 3.29048, 1.29269, 1.08432
Dipole moment mu (Debye): 4.3735
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1075.276
Zero-point vibrational energy (Hartree): 0.10005
Internal energy at 0 K (Hartree): -436.663115
Internal energy at 298.15 K (Hartree): -436.655085
Enthalpy at 298.15 K (Hartree): -436.654141
Free energy at 298.15 K (Hartree): -436.695876
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1486.0034353911
Atomization energy at 298.15 K (kcal/mol): -1493.408041591
Atomization enthalpy at 298.15 K (kcal/mol): -1501.111969584
Atomization free energy at 298.15 K (kcal/mol): -1390.1696334021