Molecule SMILES: CC1(C)C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.50896, 1.48594, 1.27275
Dipole moment mu (Debye): 1.8306
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1115.7176
Zero-point vibrational energy (Hartree): 0.181671
Internal energy at 0 K (Hartree): -424.210883
Internal energy at 298.15 K (Hartree): -424.201667
Enthalpy at 298.15 K (Hartree): -424.200723
Free energy at 298.15 K (Hartree): -424.244418
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1977.3090969051
Atomization energy at 298.15 K (kcal/mol): -1990.189974148
Atomization enthalpy at 298.15 K (kcal/mol): -2002.044874176
Atomization free energy at 298.15 K (kcal/mol): -1835.470727599