Molecule SMILES: CC1(CO1)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.30776, 1.50606, 1.2133
Dipole moment mu (Debye): 0.9947
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1120.2933
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -385.827937
Internal energy at 298.15 K (Hartree): -385.818673
Enthalpy at 298.15 K (Hartree): -385.817729
Free energy at 298.15 K (Hartree): -385.861648
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1874.0255080681
Atomization energy at 298.15 K (kcal/mol): -1885.0997869
Atomization enthalpy at 298.15 K (kcal/mol): -1895.768694918
Atomization free energy at 298.15 K (kcal/mol): -1745.92456579