Molecule SMILES: CCC#CC1CC1(C)O
Rotational constants A, B, C (GHz): 4.22394, 0.64751, 0.61485
Dipole moment mu (Debye): 1.466
Isotropic polarizability alpha (Bohr^3): 90.93
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1913.9602
Zero-point vibrational energy (Hartree): 0.179576
Internal energy at 0 K (Hartree): -387.059487
Internal energy at 298.15 K (Hartree): -387.048803
Enthalpy at 298.15 K (Hartree): -387.047859
Free energy at 298.15 K (Hartree): -387.096048
Heat capacity at 298.15 K (cal/mol K): 38.723
Atomization energy at 0 K (kcal/mol): -2018.9825971041
Atomization energy at 298.15 K (kcal/mol): -2030.9429186441
Atomization enthalpy at 298.15 K (kcal/mol): -2042.797818672
Atomization free energy at 298.15 K (kcal/mol): -1879.2990937041