Molecule SMILES: O=CCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 5.62983, 0.72258, 0.68001
Dipole moment mu (Debye): 3.4221
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1599.0622
Zero-point vibrational energy (Hartree): 0.132975
Internal energy at 0 K (Hartree): -421.777045
Internal energy at 298.15 K (Hartree): -421.767781
Enthalpy at 298.15 K (Hartree): -421.766837
Free energy at 298.15 K (Hartree): -421.812844
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1705.7570871911
Atomization energy at 298.15 K (kcal/mol): -1715.053633026
Atomization enthalpy at 298.15 K (kcal/mol): -1724.536549034
Atomization free energy at 298.15 K (kcal/mol): -1592.081321805