Molecule SMILES: CC12C3CC1OCCC23
Rotational constants A, B, C (GHz): 2.4864, 1.65423, 1.56476
Dipole moment mu (Debye): 1.262
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1018.6777
Zero-point vibrational energy (Hartree): 0.185182
Internal energy at 0 K (Hartree): -387.070995
Internal energy at 298.15 K (Hartree): -387.063326
Enthalpy at 298.15 K (Hartree): -387.062382
Free energy at 298.15 K (Hartree): -387.10265
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -2026.203970676
Atomization energy at 298.15 K (kcal/mol): -2040.0562318511
Atomization enthalpy at 298.15 K (kcal/mol): -2051.911131879
Atomization free energy at 298.15 K (kcal/mol): -1883.441908122