Molecule SMILES: CC12CC3(C1)OCOC23
Rotational constants A, B, C (GHz): 3.49126, 1.50518, 1.294
Dipole moment mu (Debye): 1.1458
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1031.2852
Zero-point vibrational energy (Hartree): 0.159822
Internal energy at 0 K (Hartree): -422.948129
Internal energy at 298.15 K (Hartree): -422.940547
Enthalpy at 298.15 K (Hartree): -422.939603
Free energy at 298.15 K (Hartree): -422.980099
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1812.7712170331
Atomization energy at 298.15 K (kcal/mol): -1824.900338494
Atomization enthalpy at 298.15 K (kcal/mol): -1835.569246512
Atomization free energy at 298.15 K (kcal/mol): -1683.3217579141