Molecule SMILES: OC1CC(C1)C#CC=O
Rotational constants A, B, C (GHz): 4.18553, 0.66216, 0.62925
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1746.9205
Zero-point vibrational energy (Hartree): 0.134062
Internal energy at 0 K (Hartree): -421.788609
Internal energy at 298.15 K (Hartree): -421.779183
Enthalpy at 298.15 K (Hartree): -421.778239
Free energy at 298.15 K (Hartree): -421.824804
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1713.0136012671
Atomization energy at 298.15 K (kcal/mol): -1722.208490644
Atomization enthalpy at 298.15 K (kcal/mol): -1731.691406652
Atomization free energy at 298.15 K (kcal/mol): -1599.5863294451