Molecule SMILES: C1C2COCC3CC12C3
Rotational constants A, B, C (GHz): 2.3447, 2.11143, 1.42614
Dipole moment mu (Debye): 1.2242
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 983.4203
Zero-point vibrational energy (Hartree): 0.185752
Internal energy at 0 K (Hartree): -387.04342
Internal energy at 298.15 K (Hartree): -387.036239
Enthalpy at 298.15 K (Hartree): -387.035295
Free energy at 298.15 K (Hartree): -387.074495
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -2008.9004100011
Atomization energy at 298.15 K (kcal/mol): -2023.0588955681
Atomization enthalpy at 298.15 K (kcal/mol): -2034.913795596
Atomization free energy at 298.15 K (kcal/mol): -1865.774392227