Molecule SMILES: OC1(CC=O)CC1C#C
Rotational constants A, B, C (GHz): 4.82296, 0.83881, 0.79171
Dipole moment mu (Debye): 3.1141
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1421.0565
Zero-point vibrational energy (Hartree): 0.131382
Internal energy at 0 K (Hartree): -421.783533
Internal energy at 298.15 K (Hartree): -421.773728
Enthalpy at 298.15 K (Hartree): -421.772783
Free energy at 298.15 K (Hartree): -421.81898
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1709.828365583
Atomization energy at 298.15 K (kcal/mol): -1718.785429049
Atomization enthalpy at 298.15 K (kcal/mol): -1728.267717548
Atomization free energy at 298.15 K (kcal/mol): -1595.9317170291