Molecule SMILES: O=CCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.41065, 1.26679, 0.9852
Dipole moment mu (Debye): 3.6302
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1227.7628
Zero-point vibrational energy (Hartree): 0.132515
Internal energy at 0 K (Hartree): -421.775826
Internal energy at 298.15 K (Hartree): -421.766494
Enthalpy at 298.15 K (Hartree): -421.76555
Free energy at 298.15 K (Hartree): -421.811059
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1704.9921537201
Atomization energy at 298.15 K (kcal/mol): -1714.2460289431
Atomization enthalpy at 298.15 K (kcal/mol): -1723.728944951
Atomization free energy at 298.15 K (kcal/mol): -1590.9612182401