Molecule SMILES: CC(C#C)C1CC=CC1
Rotational constants A, B, C (GHz): 2.99449, 1.13604, 0.85728
Dipole moment mu (Debye): 0.5424
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1366.0781
Zero-point vibrational energy (Hartree): 0.181956
Internal energy at 0 K (Hartree): -349.938538
Internal energy at 298.15 K (Hartree): -349.929277
Enthalpy at 298.15 K (Hartree): -349.928333
Free energy at 298.15 K (Hartree): -349.972637
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -2079.761863826
Atomization energy at 298.15 K (kcal/mol): -2092.6157581821
Atomization enthalpy at 298.15 K (kcal/mol): -2104.47065821
Atomization free energy at 298.15 K (kcal/mol): -1938.7894569401