Molecule SMILES: COCC1(C)OC2CC12
Rotational constants A, B, C (GHz): 3.02059, 1.12883, 0.98076
Dipole moment mu (Debye): 1.1277
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1308.4804
Zero-point vibrational energy (Hartree): 0.180297
Internal energy at 0 K (Hartree): -424.173493
Internal energy at 298.15 K (Hartree): -424.164054
Enthalpy at 298.15 K (Hartree): -424.16311
Free energy at 298.15 K (Hartree): -424.207936
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -1953.8465353951
Atomization energy at 298.15 K (kcal/mol): -1966.587478131
Atomization enthalpy at 298.15 K (kcal/mol): -1978.442378159
Atomization free energy at 298.15 K (kcal/mol): -1812.5779442611