Molecule SMILES: CC1(CCO1)C#CC=O
Rotational constants A, B, C (GHz): 3.71994, 0.76784, 0.72151
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1586.6373
Zero-point vibrational energy (Hartree): 0.133194
Internal energy at 0 K (Hartree): -421.785491
Internal energy at 298.15 K (Hartree): -421.775934
Enthalpy at 298.15 K (Hartree): -421.77499
Free energy at 298.15 K (Hartree): -421.82151
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1711.057028205
Atomization energy at 298.15 K (kcal/mol): -1720.169713903
Atomization enthalpy at 298.15 K (kcal/mol): -1729.652629911
Atomization free energy at 298.15 K (kcal/mol): -1597.519314799