Molecule SMILES: CC#CC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.59686, 0.93534, 0.84738
Dipole moment mu (Debye): 1.3641
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1512.9537
Zero-point vibrational energy (Hartree): 0.178611
Internal energy at 0 K (Hartree): -387.063151
Internal energy at 298.15 K (Hartree): -387.051986
Enthalpy at 298.15 K (Hartree): -387.051042
Free energy at 298.15 K (Hartree): -387.100686
Heat capacity at 298.15 K (cal/mol K): 39.675
Atomization energy at 0 K (kcal/mol): -2021.2817900801
Atomization energy at 298.15 K (kcal/mol): -2032.9402797911
Atomization enthalpy at 298.15 K (kcal/mol): -2044.795179819
Atomization free energy at 298.15 K (kcal/mol): -1882.2094804461