Molecule SMILES: CC1(C)C2OC(CO)C12
Rotational constants A, B, C (GHz): 3.43864, 1.07401, 0.99468
Dipole moment mu (Debye): 2.5297
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1294.0865
Zero-point vibrational energy (Hartree): 0.181138
Internal energy at 0 K (Hartree): -424.179961
Internal energy at 298.15 K (Hartree): -424.170606
Enthalpy at 298.15 K (Hartree): -424.169662
Free energy at 298.15 K (Hartree): -424.213781
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1957.9052636071
Atomization energy at 298.15 K (kcal/mol): -1970.6989170991
Atomization enthalpy at 298.15 K (kcal/mol): -1982.5538171271
Atomization free energy at 298.15 K (kcal/mol): -1816.245734366