Molecule SMILES: CC#CC1(CCC1)C
Rotational constants A, B, C (GHz): 4.091, 1.10536, 1.02322
Dipole moment mu (Debye): 0.1533
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1268.4172
Zero-point vibrational energy (Hartree): 0.175662
Internal energy at 0 K (Hartree): -311.843876
Internal energy at 298.15 K (Hartree): -311.834522
Enthalpy at 298.15 K (Hartree): -311.833578
Free energy at 298.15 K (Hartree): -311.87918
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1924.2086578161
Atomization energy at 298.15 K (kcal/mol): -1936.1150135821
Atomization enthalpy at 298.15 K (kcal/mol): -1947.377545114
Atomization free energy at 298.15 K (kcal/mol): -1793.1195176801