Molecule SMILES: CC1(CO)COC2CC12
Rotational constants A, B, C (GHz): 2.83143, 1.34881, 1.18662
Dipole moment mu (Debye): 1.9453
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1138.5164
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -424.208714
Internal energy at 298.15 K (Hartree): -424.199825
Enthalpy at 298.15 K (Hartree): -424.198881
Free energy at 298.15 K (Hartree): -424.241755
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1975.948029884
Atomization energy at 298.15 K (kcal/mol): -1989.03410257
Atomization enthalpy at 298.15 K (kcal/mol): -2000.889002598
Atomization free energy at 298.15 K (kcal/mol): -1833.799671132