Molecule SMILES: OC12CC1C(=O)C2C#N
Rotational constants A, B, C (GHz): 2.03384, 1.73914, 1.16748
Dipole moment mu (Debye): 4.6771
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1040.5915
Zero-point vibrational energy (Hartree): 0.099662
Internal energy at 0 K (Hartree): -436.679042
Internal energy at 298.15 K (Hartree): -436.671036
Enthalpy at 298.15 K (Hartree): -436.670091
Free energy at 298.15 K (Hartree): -436.711792
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1495.9977712341
Atomization energy at 298.15 K (kcal/mol): -1503.4174376501
Atomization enthalpy at 298.15 K (kcal/mol): -1511.120738134
Atomization free energy at 298.15 K (kcal/mol): -1400.157066646