Molecule SMILES: CC1OCC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.81217, 1.20916, 1.04582
Dipole moment mu (Debye): 3.4033
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1188.6949
Zero-point vibrational energy (Hartree): 0.13335
Internal energy at 0 K (Hartree): -421.783972
Internal energy at 298.15 K (Hartree): -421.774743
Enthalpy at 298.15 K (Hartree): -421.773799
Free energy at 298.15 K (Hartree): -421.819122
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1710.1038420341
Atomization energy at 298.15 K (kcal/mol): -1719.4223506841
Atomization enthalpy at 298.15 K (kcal/mol): -1728.905266692
Atomization free energy at 298.15 K (kcal/mol): -1596.0208233071