Molecule SMILES: CC#CCC1CC(O)C1
Rotational constants A, B, C (GHz): 4.5582, 0.62459, 0.57798
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1951.7944
Zero-point vibrational energy (Hartree): 0.180623
Internal energy at 0 K (Hartree): -387.057676
Internal energy at 298.15 K (Hartree): -387.047254
Enthalpy at 298.15 K (Hartree): -387.04631
Free energy at 298.15 K (Hartree): -387.095435
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -2017.8461783051
Atomization energy at 298.15 K (kcal/mol): -2029.9709072031
Atomization enthalpy at 298.15 K (kcal/mol): -2041.825807231
Atomization free energy at 298.15 K (kcal/mol): -1878.9144306871