Molecule SMILES: CC#CC1COCC1=O
Rotational constants A, B, C (GHz): 3.30922, 0.94567, 0.77305
Dipole moment mu (Debye): 1.8447
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1470.6248
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -421.819823
Internal energy at 298.15 K (Hartree): -421.81058
Enthalpy at 298.15 K (Hartree): -421.809635
Free energy at 298.15 K (Hartree): -421.856412
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1732.6006671931
Atomization energy at 298.15 K (kcal/mol): -1741.9103907171
Atomization enthalpy at 298.15 K (kcal/mol): -1751.3926792161
Atomization free energy at 298.15 K (kcal/mol): -1619.420633917