Molecule SMILES: CC#CC1(C)CC(C)O1
Rotational constants A, B, C (GHz): 2.44615, 1.02668, 0.82501
Dipole moment mu (Debye): 1.6337
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1516.8056
Zero-point vibrational energy (Hartree): 0.179255
Internal energy at 0 K (Hartree): -387.063991
Internal energy at 298.15 K (Hartree): -387.053352
Enthalpy at 298.15 K (Hartree): -387.052408
Free energy at 298.15 K (Hartree): -387.102576
Heat capacity at 298.15 K (cal/mol K): 37.704
Atomization energy at 0 K (kcal/mol): -2021.8088976401
Atomization energy at 298.15 K (kcal/mol): -2033.7974570851
Atomization enthalpy at 298.15 K (kcal/mol): -2045.652357113
Atomization free energy at 298.15 K (kcal/mol): -1883.3954724561