Molecule SMILES: CC1(O)CC1C#CCO
Rotational constants A, B, C (GHz): 3.65399, 0.69876, 0.64725
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1755.922
Zero-point vibrational energy (Hartree): 0.156154
Internal energy at 0 K (Hartree): -422.977741
Internal energy at 298.15 K (Hartree): -422.967319
Enthalpy at 298.15 K (Hartree): -422.966375
Free energy at 298.15 K (Hartree): -423.014226
Heat capacity at 298.15 K (cal/mol K): 37.382
Atomization energy at 0 K (kcal/mol): -1831.3530135411
Atomization energy at 298.15 K (kcal/mol): -1841.700009442
Atomization enthalpy at 298.15 K (kcal/mol): -1852.36891746
Atomization free energy at 298.15 K (kcal/mol): -1704.7367575571