Molecule SMILES: CC1(CC=O)OC1C#C
Rotational constants A, B, C (GHz): 5.05664, 0.81607, 0.77146
Dipole moment mu (Debye): 2.6282
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1450.2549
Zero-point vibrational energy (Hartree): 0.131158
Internal energy at 0 K (Hartree): -421.782281
Internal energy at 298.15 K (Hartree): -421.772526
Enthalpy at 298.15 K (Hartree): -421.771582
Free energy at 298.15 K (Hartree): -421.817622
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1709.0427243151
Atomization energy at 298.15 K (kcal/mol): -1718.0311632311
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5140792391
Atomization free energy at 298.15 K (kcal/mol): -1595.079559807