Molecule SMILES: C#CC(C1CC1)C2CC2
Rotational constants A, B, C (GHz): 1.93197, 1.42816, 0.8781
Dipole moment mu (Debye): 0.6561
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1364.1383
Zero-point vibrational energy (Hartree): 0.181082
Internal energy at 0 K (Hartree): -349.890944
Internal energy at 298.15 K (Hartree): -349.881436
Enthalpy at 298.15 K (Hartree): -349.880492
Free energy at 298.15 K (Hartree): -349.925807
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2049.89620048
Atomization energy at 298.15 K (kcal/mol): -2062.5951001131
Atomization enthalpy at 298.15 K (kcal/mol): -2074.450000141
Atomization free energy at 298.15 K (kcal/mol): -1909.4032104701