Molecule SMILES: C#CC(=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.45925, 1.44145, 0.97624
Dipole moment mu (Debye): 1.3405
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1157.037
Zero-point vibrational energy (Hartree): 0.109377
Internal energy at 0 K (Hartree): -420.602936
Internal energy at 298.15 K (Hartree): -420.594013
Enthalpy at 298.15 K (Hartree): -420.593069
Free energy at 298.15 K (Hartree): -420.63727
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1596.8447426241
Atomization energy at 298.15 K (kcal/mol): -1604.5781635401
Atomization enthalpy at 298.15 K (kcal/mol): -1612.875087538
Atomization free energy at 298.15 K (kcal/mol): -1495.620638325