Molecule SMILES: CC12CCCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.55896, 1.60038, 1.16532
Dipole moment mu (Debye): 4.3086
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1086.5128
Zero-point vibrational energy (Hartree): 0.1478
Internal energy at 0 K (Hartree): -401.9731
Internal energy at 298.15 K (Hartree): -401.964794
Enthalpy at 298.15 K (Hartree): -401.96385
Free energy at 298.15 K (Hartree): -402.00568
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1816.5124256911
Atomization energy at 298.15 K (kcal/mol): -1827.2986778921
Atomization enthalpy at 298.15 K (kcal/mol): -1837.374589905
Atomization free energy at 298.15 K (kcal/mol): -1694.0791447011