Molecule SMILES: CCC#CC1COC1=O
Rotational constants A, B, C (GHz): 3.98061, 0.70329, 0.63748
Dipole moment mu (Debye): 4.0371
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1764.7273
Zero-point vibrational energy (Hartree): 0.134872
Internal energy at 0 K (Hartree): -421.82719
Internal energy at 298.15 K (Hartree): -421.81789
Enthalpy at 298.15 K (Hartree): -421.816945
Free energy at 298.15 K (Hartree): -421.863847
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1737.223525996
Atomization energy at 298.15 K (kcal/mol): -1746.4974815071
Atomization enthalpy at 298.15 K (kcal/mol): -1755.979770006
Atomization free energy at 298.15 K (kcal/mol): -1624.0861633321