Molecule SMILES: OC1CC1(CC#C)C=O
Rotational constants A, B, C (GHz): 2.07482, 1.33667, 0.95216
Dipole moment mu (Debye): 2.4048
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1246.5862
Zero-point vibrational energy (Hartree): 0.132015
Internal energy at 0 K (Hartree): -421.783019
Internal energy at 298.15 K (Hartree): -421.773315
Enthalpy at 298.15 K (Hartree): -421.772371
Free energy at 298.15 K (Hartree): -421.818102
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1709.5058259571
Atomization energy at 298.15 K (kcal/mol): -1718.5262678321
Atomization enthalpy at 298.15 K (kcal/mol): -1728.00918384
Atomization free energy at 298.15 K (kcal/mol): -1595.380764127