Molecule SMILES: O=C1CC2(CC1O2)C#N
Rotational constants A, B, C (GHz): 4.23253, 1.23783, 1.11928
Dipole moment mu (Debye): 2.5676
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1042.1941
Zero-point vibrational energy (Hartree): 0.101195
Internal energy at 0 K (Hartree): -436.682342
Internal energy at 298.15 K (Hartree): -436.675288
Enthalpy at 298.15 K (Hartree): -436.674344
Free energy at 298.15 K (Hartree): -436.71394
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1498.0685509341
Atomization energy at 298.15 K (kcal/mol): -1506.0856059181
Atomization enthalpy at 298.15 K (kcal/mol): -1513.789533911
Atomization free energy at 298.15 K (kcal/mol): -1401.5049559781