Molecule SMILES: OCC12CC3CC1CC23
Rotational constants A, B, C (GHz): 2.90996, 1.49107, 1.35007
Dipole moment mu (Debye): 1.34
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1058.0196
Zero-point vibrational energy (Hartree): 0.184923
Internal energy at 0 K (Hartree): -387.053757
Internal energy at 298.15 K (Hartree): -387.046137
Enthalpy at 298.15 K (Hartree): -387.045193
Free energy at 298.15 K (Hartree): -387.08577
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -2015.3869705341
Atomization energy at 298.15 K (kcal/mol): -2029.2699796501
Atomization enthalpy at 298.15 K (kcal/mol): -2041.124879678
Atomization free energy at 298.15 K (kcal/mol): -1872.8495562021