Molecule SMILES: C#CCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.27055, 0.79052, 0.7755
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1506.2302
Zero-point vibrational energy (Hartree): 0.157571
Internal energy at 0 K (Hartree): -385.791911
Internal energy at 298.15 K (Hartree): -385.783232
Enthalpy at 298.15 K (Hartree): -385.782288
Free energy at 298.15 K (Hartree): -385.825944
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1851.4188688341
Atomization energy at 298.15 K (kcal/mol): -1862.8602404311
Atomization enthalpy at 298.15 K (kcal/mol): -1873.529148449
Atomization free energy at 298.15 K (kcal/mol): -1723.5199844541