Molecule SMILES: CC1C2OC3CC2C13O
Rotational constants A, B, C (GHz): 2.50379, 1.96393, 1.46964
Dipole moment mu (Debye): 0.933
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 959.8133
Zero-point vibrational energy (Hartree): 0.159779
Internal energy at 0 K (Hartree): -422.983748
Internal energy at 298.15 K (Hartree): -422.976123
Enthalpy at 298.15 K (Hartree): -422.975179
Free energy at 298.15 K (Hartree): -423.015294
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1835.1224601041
Atomization energy at 298.15 K (kcal/mol): -1847.224598678
Atomization enthalpy at 298.15 K (kcal/mol): -1857.893506696
Atomization free energy at 298.15 K (kcal/mol): -1705.406937169