Molecule SMILES: CC1(CC1)C2OCCO2
Rotational constants A, B, C (GHz): 3.35062, 1.14924, 1.11062
Dipole moment mu (Debye): 1.0159
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1226.6911
Zero-point vibrational energy (Hartree): 0.182516
Internal energy at 0 K (Hartree): -424.21888
Internal energy at 298.15 K (Hartree): -424.209867
Enthalpy at 298.15 K (Hartree): -424.208923
Free energy at 298.15 K (Hartree): -424.253249
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1982.3272863781
Atomization energy at 298.15 K (kcal/mol): -1995.335547948
Atomization enthalpy at 298.15 K (kcal/mol): -2007.1904479761
Atomization free energy at 298.15 K (kcal/mol): -1841.012259578