Molecule SMILES: C#CC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.48121, 1.33988, 1.10866
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1107.2752
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -384.653996
Internal energy at 298.15 K (Hartree): -384.646152
Enthalpy at 298.15 K (Hartree): -384.645208
Free energy at 298.15 K (Hartree): -384.686166
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1765.2185850131
Atomization energy at 298.15 K (kcal/mol): -1775.4068211371
Atomization enthalpy at 298.15 K (kcal/mol): -1784.889737145
Atomization free energy at 298.15 K (kcal/mol): -1649.5216131381