Molecule SMILES: CC1(O)C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.2488, 1.92671, 1.5135
Dipole moment mu (Debye): 1.8393
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 972.1083
Zero-point vibrational energy (Hartree): 0.158107
Internal energy at 0 K (Hartree): -422.969856
Internal energy at 298.15 K (Hartree): -422.961556
Enthalpy at 298.15 K (Hartree): -422.960612
Free energy at 298.15 K (Hartree): -423.001832
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1826.4051050761
Atomization energy at 298.15 K (kcal/mol): -1838.083675075
Atomization enthalpy at 298.15 K (kcal/mol): -1848.752583093
Atomization free energy at 298.15 K (kcal/mol): -1696.959411011