Molecule SMILES: C#CC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 6.03895, 0.75357, 0.71393
Dipole moment mu (Debye): 0.8569
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1615.7543
Zero-point vibrational energy (Hartree): 0.181939
Internal energy at 0 K (Hartree): -349.89775
Internal energy at 298.15 K (Hartree): -349.888639
Enthalpy at 298.15 K (Hartree): -349.887695
Free energy at 298.15 K (Hartree): -349.932113
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2054.167026734
Atomization energy at 298.15 K (kcal/mol): -2067.1150474401
Atomization enthalpy at 298.15 K (kcal/mol): -2078.969947468
Atomization free energy at 298.15 K (kcal/mol): -1913.3602822241