Molecule SMILES: CC#CC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.51578, 1.01118, 0.98658
Dipole moment mu (Debye): 2.6713
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1348.9819
Zero-point vibrational energy (Hartree): 0.132345
Internal energy at 0 K (Hartree): -421.804632
Internal energy at 298.15 K (Hartree): -421.794594
Enthalpy at 298.15 K (Hartree): -421.79365
Free energy at 298.15 K (Hartree): -421.841352
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1723.0681779741
Atomization energy at 298.15 K (kcal/mol): -1731.8790318431
Atomization enthalpy at 298.15 K (kcal/mol): -1741.3619478511
Atomization free energy at 298.15 K (kcal/mol): -1609.970348377