Molecule SMILES: CCC1OC11CC=CC1
Rotational constants A, B, C (GHz): 4.3904, 0.95286, 0.86943
Dipole moment mu (Debye): 1.6781
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1416.3941
Zero-point vibrational energy (Hartree): 0.181955
Internal energy at 0 K (Hartree): -387.093809
Internal energy at 298.15 K (Hartree): -387.084855
Enthalpy at 298.15 K (Hartree): -387.083911
Free energy at 298.15 K (Hartree): -387.128084
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -2040.5199610021
Atomization energy at 298.15 K (kcal/mol): -2053.565873112
Atomization enthalpy at 298.15 K (kcal/mol): -2065.42077314
Atomization free energy at 298.15 K (kcal/mol): -1899.401972028