Molecule SMILES: CCC1(O)CC1C#C
Rotational constants A, B, C (GHz): 3.19412, 1.451, 1.19198
Dipole moment mu (Debye): 1.7911
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1069.9545
Zero-point vibrational energy (Hartree): 0.150859
Internal energy at 0 K (Hartree): -347.760515
Internal energy at 298.15 K (Hartree): -347.751471
Enthalpy at 298.15 K (Hartree): -347.750526
Free energy at 298.15 K (Hartree): -347.793719
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1735.565647218
Atomization energy at 298.15 K (kcal/mol): -1745.888797777
Atomization enthalpy at 298.15 K (kcal/mol): -1755.96470979
Atomization free energy at 298.15 K (kcal/mol): -1616.273676282