Molecule SMILES: CC1C2OC3C2(C)C13O
Rotational constants A, B, C (GHz): 1.98944, 1.76402, 1.55523
Dipole moment mu (Debye): 0.9386
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1023.6637
Zero-point vibrational energy (Hartree): 0.157491
Internal energy at 0 K (Hartree): -422.959028
Internal energy at 298.15 K (Hartree): -422.950341
Enthalpy at 298.15 K (Hartree): -422.949397
Free energy at 298.15 K (Hartree): -422.991728
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1819.6104376241
Atomization energy at 298.15 K (kcal/mol): -1831.04616164
Atomization enthalpy at 298.15 K (kcal/mol): -1841.715069658
Atomization free energy at 298.15 K (kcal/mol): -1690.6190600751