Molecule SMILES: OC12C(CC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.46583, 1.4649, 1.26504
Dipole moment mu (Debye): 4.5536
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1020.2594
Zero-point vibrational energy (Hartree): 0.099787
Internal energy at 0 K (Hartree): -436.68064
Internal energy at 298.15 K (Hartree): -436.672661
Enthalpy at 298.15 K (Hartree): -436.671717
Free energy at 298.15 K (Hartree): -436.713365
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1497.0005306161
Atomization energy at 298.15 K (kcal/mol): -1504.4371397751
Atomization enthalpy at 298.15 K (kcal/mol): -1512.141067768
Atomization free energy at 298.15 K (kcal/mol): -1401.144138303