Molecule SMILES: CC1=CCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.21998, 1.58525, 1.33446
Dipole moment mu (Debye): 0.7842
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1087.0252
Zero-point vibrational energy (Hartree): 0.15882
Internal energy at 0 K (Hartree): -348.727991
Internal energy at 298.15 K (Hartree): -348.719527
Enthalpy at 298.15 K (Hartree): -348.718583
Free energy at 298.15 K (Hartree): -348.760766
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1947.984346317
Atomization energy at 298.15 K (kcal/mol): -1959.5612598581
Atomization enthalpy at 298.15 K (kcal/mol): -1970.230167876
Atomization free energy at 298.15 K (kcal/mol): -1819.5520792871