Molecule SMILES: CC1C2C3(C)OC3C12O
Rotational constants A, B, C (GHz): 2.35106, 1.5734, 1.23728
Dipole moment mu (Debye): 0.7693
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1107.1989
Zero-point vibrational energy (Hartree): 0.156135
Internal energy at 0 K (Hartree): -422.945389
Internal energy at 298.15 K (Hartree): -422.93634
Enthalpy at 298.15 K (Hartree): -422.935396
Free energy at 298.15 K (Hartree): -422.978498
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -1811.051842373
Atomization energy at 298.15 K (kcal/mol): -1822.260408131
Atomization enthalpy at 298.15 K (kcal/mol): -1832.9293161491
Atomization free energy at 298.15 K (kcal/mol): -1682.3171160051