Molecule SMILES: CCC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.48442, 1.88273, 1.34766
Dipole moment mu (Debye): 0.6498
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1021.5615
Zero-point vibrational energy (Hartree): 0.17572
Internal energy at 0 K (Hartree): -311.832704
Internal energy at 298.15 K (Hartree): -311.823853
Enthalpy at 298.15 K (Hartree): -311.822909
Free energy at 298.15 K (Hartree): -311.865707
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1917.198127268
Atomization energy at 298.15 K (kcal/mol): -1929.420120061
Atomization enthalpy at 298.15 K (kcal/mol): -1940.682651593
Atomization free energy at 298.15 K (kcal/mol): -1784.665088923