Molecule SMILES: CC#CC1(C)CC1O
Rotational constants A, B, C (GHz): 2.99977, 1.35587, 1.07174
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1173.603
Zero-point vibrational energy (Hartree): 0.150735
Internal energy at 0 K (Hartree): -347.76935
Internal energy at 298.15 K (Hartree): -347.759688
Enthalpy at 298.15 K (Hartree): -347.758744
Free energy at 298.15 K (Hartree): -347.804172
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1741.109689233
Atomization energy at 298.15 K (kcal/mol): -1751.04503923
Atomization enthalpy at 298.15 K (kcal/mol): -1761.121578752
Atomization free energy at 298.15 K (kcal/mol): -1622.8330278591