Molecule SMILES: C#CCC12CCC1O2
Rotational constants A, B, C (GHz): 5.10889, 1.34245, 1.24418
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 999.3936
Zero-point vibrational energy (Hartree): 0.128948
Internal energy at 0 K (Hartree): -346.531813
Internal energy at 298.15 K (Hartree): -346.524217
Enthalpy at 298.15 K (Hartree): -346.523273
Free energy at 298.15 K (Hartree): -346.563946
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1592.3957038141
Atomization energy at 298.15 K (kcal/mol): -1601.8503819171
Atomization enthalpy at 298.15 K (kcal/mol): -1610.740929429
Atomization free energy at 298.15 K (kcal/mol): -1485.802632511