Molecule SMILES: CC1(COCC1O)C#C
Rotational constants A, B, C (GHz): 2.16868, 1.60345, 1.29839
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1078.511
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -422.990405
Internal energy at 298.15 K (Hartree): -422.980919
Enthalpy at 298.15 K (Hartree): -422.979975
Free energy at 298.15 K (Hartree): -423.024333
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1839.2997875171
Atomization energy at 298.15 K (kcal/mol): -1850.234131842
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9030398601
Atomization free energy at 298.15 K (kcal/mol): -1711.07899102