Molecule SMILES: CC1CC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.35218, 1.35506, 1.11688
Dipole moment mu (Debye): 0.5374
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1220.3107
Zero-point vibrational energy (Hartree): 0.182791
Internal energy at 0 K (Hartree): -349.944779
Internal energy at 298.15 K (Hartree): -349.935823
Enthalpy at 298.15 K (Hartree): -349.934878
Free energy at 298.15 K (Hartree): -349.978121
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -2083.678147495
Atomization energy at 298.15 K (kcal/mol): -2096.7234320961
Atomization enthalpy at 298.15 K (kcal/mol): -2108.577704615
Atomization free energy at 298.15 K (kcal/mol): -1942.230716296