Molecule SMILES: CC1(C)CC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.85861, 1.05623, 0.95011
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1333.2995
Zero-point vibrational energy (Hartree): 0.155925
Internal energy at 0 K (Hartree): -385.869113
Internal energy at 298.15 K (Hartree): -385.859296
Enthalpy at 298.15 K (Hartree): -385.858352
Free energy at 298.15 K (Hartree): -385.90375
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1899.8638186521
Atomization energy at 298.15 K (kcal/mol): -1910.5910850071
Atomization enthalpy at 298.15 K (kcal/mol): -1921.259993025
Atomization free energy at 298.15 K (kcal/mol): -1772.3439497081