Molecule SMILES: CC1C2C(=O)OC12C#N
Rotational constants A, B, C (GHz): 2.6187, 1.4584, 1.10481
Dipole moment mu (Debye): 4.0984
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1074.8585
Zero-point vibrational energy (Hartree): 0.099938
Internal energy at 0 K (Hartree): -436.692422
Internal energy at 298.15 K (Hartree): -436.684537
Enthalpy at 298.15 K (Hartree): -436.683593
Free energy at 298.15 K (Hartree): -436.725056
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1504.3938416541
Atomization energy at 298.15 K (kcal/mol): -1511.889436659
Atomization enthalpy at 298.15 K (kcal/mol): -1519.593364652
Atomization free energy at 298.15 K (kcal/mol): -1408.480346022