Molecule SMILES: CC1=CCC2(O)CCC12
Rotational constants A, B, C (GHz): 2.60585, 1.49674, 1.20368
Dipole moment mu (Debye): 1.1232
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1135.2121
Zero-point vibrational energy (Hartree): 0.182515
Internal energy at 0 K (Hartree): -387.100732
Internal energy at 298.15 K (Hartree): -387.091999
Enthalpy at 298.15 K (Hartree): -387.091055
Free energy at 298.15 K (Hartree): -387.133914
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -2044.864205809
Atomization energy at 298.15 K (kcal/mol): -2058.0487974081
Atomization enthalpy at 298.15 K (kcal/mol): -2069.903697436
Atomization free energy at 298.15 K (kcal/mol): -1903.0603494981