Molecule SMILES: O=CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.14427, 3.08322, 1.73577
Dipole moment mu (Debye): 2.3741
Isotropic polarizability alpha (Bohr^3): 54.02
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 687.5349
Zero-point vibrational energy (Hartree): 0.075249
Internal energy at 0 K (Hartree): -343.19506
Internal energy at 298.15 K (Hartree): -343.188261
Enthalpy at 298.15 K (Hartree): -343.187316
Free energy at 298.15 K (Hartree): -343.225835
Heat capacity at 298.15 K (cal/mol K): 23.934
Atomization energy at 0 K (kcal/mol): -1148.9376035501
Atomization energy at 298.15 K (kcal/mol): -1154.448387588
Atomization enthalpy at 298.15 K (kcal/mol): -1160.373955075
Atomization free energy at 298.15 K (kcal/mol): -1077.105393302