Molecule SMILES: CC12C(CC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.30083, 1.50461, 1.28608
Dipole moment mu (Debye): 5.2359
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1056.8194
Zero-point vibrational energy (Hartree): 0.123324
Internal energy at 0 K (Hartree): -400.758962
Internal energy at 298.15 K (Hartree): -400.750599
Enthalpy at 298.15 K (Hartree): -400.749655
Free energy at 298.15 K (Hartree): -400.792058
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1682.4815233631
Atomization energy at 298.15 K (kcal/mol): -1691.4549020631
Atomization enthalpy at 298.15 K (kcal/mol): -1700.344822066
Atomization free energy at 298.15 K (kcal/mol): -1573.7429987891