Molecule SMILES: C1CC2(CC2)OCOC1
Rotational constants A, B, C (GHz): 2.94511, 1.41153, 1.12179
Dipole moment mu (Debye): 2.0845
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1150.1869
Zero-point vibrational energy (Hartree): 0.184081
Internal energy at 0 K (Hartree): -424.211806
Internal energy at 298.15 K (Hartree): -424.203598
Enthalpy at 298.15 K (Hartree): -424.202654
Free energy at 298.15 K (Hartree): -424.244528
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1977.8882877121
Atomization energy at 298.15 K (kcal/mol): -1991.4016940271
Atomization enthalpy at 298.15 K (kcal/mol): -2003.256594055
Atomization free energy at 298.15 K (kcal/mol): -1835.5397535891