Molecule SMILES: C#CC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.4577, 1.49341, 1.33882
Dipole moment mu (Debye): 1.8243
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 995.0757
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -384.652528
Internal energy at 298.15 K (Hartree): -384.645344
Enthalpy at 298.15 K (Hartree): -384.6444
Free energy at 298.15 K (Hartree): -384.683765
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1764.2974018011
Atomization energy at 298.15 K (kcal/mol): -1774.8997938651
Atomization enthalpy at 298.15 K (kcal/mol): -1784.382709873
Atomization free energy at 298.15 K (kcal/mol): -1648.0149640291