Molecule SMILES: CC#CCC1COC1=O
Rotational constants A, B, C (GHz): 3.65825, 0.8384, 0.70985
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1573.4978
Zero-point vibrational energy (Hartree): 0.134449
Internal energy at 0 K (Hartree): -421.828148
Internal energy at 298.15 K (Hartree): -421.818656
Enthalpy at 298.15 K (Hartree): -421.817712
Free energy at 298.15 K (Hartree): -421.864781
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1737.8246796181
Atomization energy at 298.15 K (kcal/mol): -1746.9781534011
Atomization enthalpy at 298.15 K (kcal/mol): -1756.461069409
Atomization free energy at 298.15 K (kcal/mol): -1624.6722567381