Molecule SMILES: C1CC23OCC=C2CC13
Rotational constants A, B, C (GHz): 3.24589, 1.67947, 1.28394
Dipole moment mu (Debye): 1.225
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1015.6564
Zero-point vibrational energy (Hartree): 0.160747
Internal energy at 0 K (Hartree): -385.849502
Internal energy at 298.15 K (Hartree): -385.842272
Enthalpy at 298.15 K (Hartree): -385.841328
Free energy at 298.15 K (Hartree): -385.881
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1887.557739653
Atomization energy at 298.15 K (kcal/mol): -1899.908371791
Atomization enthalpy at 298.15 K (kcal/mol): -1910.577279809
Atomization free energy at 298.15 K (kcal/mol): -1758.068119958