Molecule SMILES: C#CC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.72034, 1.95764, 1.38934
Dipole moment mu (Debye): 0.6663
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 958.8127
Zero-point vibrational energy (Hartree): 0.152667
Internal energy at 0 K (Hartree): -310.608045
Internal energy at 298.15 K (Hartree): -310.599971
Enthalpy at 298.15 K (Hartree): -310.599026
Free energy at 298.15 K (Hartree): -310.64032
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1776.565202751
Atomization energy at 298.15 K (kcal/mol): -1787.497664549
Atomization enthalpy at 298.15 K (kcal/mol): -1797.573576562
Atomization free energy at 298.15 K (kcal/mol): -1656.946299626