Molecule SMILES: C#CC12CC(O1)C2C#N
Rotational constants A, B, C (GHz): 2.34302, 1.65393, 1.14092
Dipole moment mu (Debye): 4.8332
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1047.7546
Zero-point vibrational energy (Hartree): 0.099467
Internal energy at 0 K (Hartree): -399.45051
Internal energy at 298.15 K (Hartree): -399.442856
Enthalpy at 298.15 K (Hartree): -399.441912
Free energy at 298.15 K (Hartree): -399.482768
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1489.2677372091
Atomization energy at 298.15 K (kcal/mol): -1496.9089143021
Atomization enthalpy at 298.15 K (kcal/mol): -1504.612842295
Atomization free energy at 298.15 K (kcal/mol): -1393.3743218651