Molecule SMILES: O=CC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.31823, 1.65116, 1.17771
Dipole moment mu (Debye): 4.7139
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1024.6504
Zero-point vibrational energy (Hartree): 0.099541
Internal energy at 0 K (Hartree): -436.620997
Internal energy at 298.15 K (Hartree): -436.613345
Enthalpy at 298.15 K (Hartree): -436.6124
Free energy at 298.15 K (Hartree): -436.653733
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1459.5740113291
Atomization energy at 298.15 K (kcal/mol): -1467.215815931
Atomization enthalpy at 298.15 K (kcal/mol): -1474.919116415
Atomization free energy at 298.15 K (kcal/mol): -1363.7245216151