Molecule SMILES: CC1OC1C(O)CC#C
Rotational constants A, B, C (GHz): 3.35855, 0.83497, 0.7959
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1513.8866
Zero-point vibrational energy (Hartree): 0.155308
Internal energy at 0 K (Hartree): -422.968171
Internal energy at 298.15 K (Hartree): -422.957862
Enthalpy at 298.15 K (Hartree): -422.956918
Free energy at 298.15 K (Hartree): -423.004106
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -1825.347752411
Atomization energy at 298.15 K (kcal/mol): -1835.765656829
Atomization enthalpy at 298.15 K (kcal/mol): -1846.434564847
Atomization free energy at 298.15 K (kcal/mol): -1698.3863664771