Molecule SMILES: CC#CCC1CCO1
Rotational constants A, B, C (GHz): 6.29305, 0.87968, 0.80822
Dipole moment mu (Debye): 1.4707
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1442.5426
Zero-point vibrational energy (Hartree): 0.152384
Internal energy at 0 K (Hartree): -347.762785
Internal energy at 298.15 K (Hartree): -347.753675
Enthalpy at 298.15 K (Hartree): -347.752731
Free energy at 298.15 K (Hartree): -347.798963
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1736.9900926481
Atomization energy at 298.15 K (kcal/mol): -1747.2718276131
Atomization enthalpy at 298.15 K (kcal/mol): -1757.348367135
Atomization free energy at 298.15 K (kcal/mol): -1619.5643334781