Molecule SMILES: O=CC12CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.58726, 1.38648, 1.13333
Dipole moment mu (Debye): 3.4133
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1072.5557
Zero-point vibrational energy (Hartree): 0.099663
Internal energy at 0 K (Hartree): -436.657782
Internal energy at 298.15 K (Hartree): -436.649923
Enthalpy at 298.15 K (Hartree): -436.648979
Free energy at 298.15 K (Hartree): -436.690568
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1482.6569298941
Atomization energy at 298.15 K (kcal/mol): -1490.1688401331
Atomization enthalpy at 298.15 K (kcal/mol): -1497.872768126
Atomization free energy at 298.15 K (kcal/mol): -1386.8388156301