Molecule SMILES: CCC1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.8007, 1.33282, 1.07592
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1205.4849
Zero-point vibrational energy (Hartree): 0.183004
Internal energy at 0 K (Hartree): -387.036805
Internal energy at 298.15 K (Hartree): -387.028429
Enthalpy at 298.15 K (Hartree): -387.027485
Free energy at 298.15 K (Hartree): -387.069723
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -2004.7494379661
Atomization energy at 298.15 K (kcal/mol): -2018.1580502781
Atomization enthalpy at 298.15 K (kcal/mol): -2030.012950306
Atomization free energy at 298.15 K (kcal/mol): -1862.7799192791