Molecule SMILES: CC1CC(C1)(C#C)C#C
Rotational constants A, B, C (GHz): 2.27242, 1.30217, 0.95806
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1294.3889
Zero-point vibrational energy (Hartree): 0.156247
Internal energy at 0 K (Hartree): -348.677644
Internal energy at 298.15 K (Hartree): -348.668082
Enthalpy at 298.15 K (Hartree): -348.667138
Free energy at 298.15 K (Hartree): -348.711692
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1916.391150694
Atomization energy at 298.15 K (kcal/mol): -1927.2790593531
Atomization enthalpy at 298.15 K (kcal/mol): -1937.947967371
Atomization free energy at 298.15 K (kcal/mol): -1788.7577026211