Molecule SMILES: CCC12C3OC(C13)C2C
Rotational constants A, B, C (GHz): 2.65996, 1.47322, 1.17946
Dipole moment mu (Debye): 1.8155
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1149.0796
Zero-point vibrational energy (Hartree): 0.181634
Internal energy at 0 K (Hartree): -387.031811
Internal energy at 298.15 K (Hartree): -387.0231
Enthalpy at 298.15 K (Hartree): -387.022156
Free energy at 298.15 K (Hartree): -387.065125
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -2001.6156580201
Atomization energy at 298.15 K (kcal/mol): -2014.8140548171
Atomization enthalpy at 298.15 K (kcal/mol): -2026.668954845
Atomization free energy at 298.15 K (kcal/mol): -1859.8946328971