Molecule SMILES: C#CC12CC(C#N)C1O2
Rotational constants A, B, C (GHz): 6.06427, 0.9633, 0.90981
Dipole moment mu (Debye): 5.0189
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1224.6971
Zero-point vibrational energy (Hartree): 0.099427
Internal energy at 0 K (Hartree): -399.484563
Internal energy at 298.15 K (Hartree): -399.47666
Enthalpy at 298.15 K (Hartree): -399.475716
Free energy at 298.15 K (Hartree): -399.517187
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1510.636301186
Atomization energy at 298.15 K (kcal/mol): -1518.1212285381
Atomization enthalpy at 298.15 K (kcal/mol): -1525.825156531
Atomization free energy at 298.15 K (kcal/mol): -1414.9725541361