Molecule SMILES: CC#CC1CC1C=O
Rotational constants A, B, C (GHz): 3.31703, 1.14488, 0.91002
Dipole moment mu (Debye): 3.1403
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1267.2891
Zero-point vibrational energy (Hartree): 0.128177
Internal energy at 0 K (Hartree): -346.580797
Internal energy at 298.15 K (Hartree): -346.571921
Enthalpy at 298.15 K (Hartree): -346.570976
Free energy at 298.15 K (Hartree): -346.616176
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1623.1336046701
Atomization energy at 298.15 K (kcal/mol): -1631.785071253
Atomization enthalpy at 298.15 K (kcal/mol): -1640.674991256
Atomization free energy at 298.15 K (kcal/mol): -1518.5774275811