Molecule SMILES: COC1(C)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.54161, 1.39503, 1.34173
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1125.0476
Zero-point vibrational energy (Hartree): 0.179431
Internal energy at 0 K (Hartree): -424.158654
Internal energy at 298.15 K (Hartree): -424.149071
Enthalpy at 298.15 K (Hartree): -424.148127
Free energy at 298.15 K (Hartree): -424.192675
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -1944.5349293441
Atomization energy at 298.15 K (kcal/mol): -1957.185510784
Atomization enthalpy at 298.15 K (kcal/mol): -1969.040410812
Atomization free energy at 298.15 K (kcal/mol): -1803.0015294121