Molecule SMILES: CC1C2OCC3C2C13O
Rotational constants A, B, C (GHz): 2.40492, 1.86272, 1.42655
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 983.8573
Zero-point vibrational energy (Hartree): 0.159558
Internal energy at 0 K (Hartree): -422.995459
Internal energy at 298.15 K (Hartree): -422.987459
Enthalpy at 298.15 K (Hartree): -422.986515
Free energy at 298.15 K (Hartree): -423.027583
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1842.4712180031
Atomization energy at 298.15 K (kcal/mol): -1854.338040702
Atomization enthalpy at 298.15 K (kcal/mol): -1865.00694872
Atomization free energy at 298.15 K (kcal/mol): -1713.11839527