Molecule SMILES: CCC#CC1(CCC1)O
Rotational constants A, B, C (GHz): 3.0486, 0.7912, 0.73358
Dipole moment mu (Debye): 1.8274
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1691.088
Zero-point vibrational energy (Hartree): 0.180666
Internal energy at 0 K (Hartree): -387.058225
Internal energy at 298.15 K (Hartree): -387.047923
Enthalpy at 298.15 K (Hartree): -387.046978
Free energy at 298.15 K (Hartree): -387.095694
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -2018.190680746
Atomization energy at 298.15 K (kcal/mol): -2030.3907107241
Atomization enthalpy at 298.15 K (kcal/mol): -2042.244983243
Atomization free energy at 298.15 K (kcal/mol): -1879.076955518