Molecule SMILES: OC1CC1(OC=O)C#C
Rotational constants A, B, C (GHz): 1.8898, 1.49414, 0.97111
Dipole moment mu (Debye): 3.3138
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1199.6703
Zero-point vibrational energy (Hartree): 0.108279
Internal energy at 0 K (Hartree): -457.719019
Internal energy at 298.15 K (Hartree): -457.709718
Enthalpy at 298.15 K (Hartree): -457.708774
Free energy at 298.15 K (Hartree): -457.753506
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1533.0120171081
Atomization energy at 298.15 K (kcal/mol): -1540.5076121131
Atomization enthalpy at 298.15 K (kcal/mol): -1548.8045361111
Atomization free energy at 298.15 K (kcal/mol): -1431.6278980141