Molecule SMILES: CCC1C2C3COC2C13
Rotational constants A, B, C (GHz): 4.71242, 1.043, 1.0104
Dipole moment mu (Debye): 1.6187
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1275.9191
Zero-point vibrational energy (Hartree): 0.184189
Internal energy at 0 K (Hartree): -387.048611
Internal energy at 298.15 K (Hartree): -387.040861
Enthalpy at 298.15 K (Hartree): -387.039917
Free energy at 298.15 K (Hartree): -387.080986
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -2012.1578092201
Atomization energy at 298.15 K (kcal/mol): -2025.9592421661
Atomization enthalpy at 298.15 K (kcal/mol): -2037.814142194
Atomization free energy at 298.15 K (kcal/mol): -1869.8475531461