Molecule SMILES: CC#CC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.97865, 1.03633, 0.82255
Dipole moment mu (Debye): 2.8055
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1420.2526
Zero-point vibrational energy (Hartree): 0.131956
Internal energy at 0 K (Hartree): -421.800275
Internal energy at 298.15 K (Hartree): -421.790147
Enthalpy at 298.15 K (Hartree): -421.789203
Free energy at 298.15 K (Hartree): -421.837266
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1720.3341212611
Atomization energy at 298.15 K (kcal/mol): -1729.08849932
Atomization enthalpy at 298.15 K (kcal/mol): -1738.571415328
Atomization free energy at 298.15 K (kcal/mol): -1607.406346603