Molecule SMILES: O=CC1(CCC#C)CO1
Rotational constants A, B, C (GHz): 2.8579, 0.95898, 0.78695
Dipole moment mu (Debye): 2.4315
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1432.6115
Zero-point vibrational energy (Hartree): 0.132299
Internal energy at 0 K (Hartree): -421.779692
Internal energy at 298.15 K (Hartree): -421.770235
Enthalpy at 298.15 K (Hartree): -421.769291
Free energy at 298.15 K (Hartree): -421.814774
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1707.4181035141
Atomization energy at 298.15 K (kcal/mol): -1716.5935401121
Atomization enthalpy at 298.15 K (kcal/mol): -1726.07645612
Atomization free energy at 298.15 K (kcal/mol): -1593.292414175