Molecule SMILES: CCC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 4.24041, 1.27857, 1.2195
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1092.1008
Zero-point vibrational energy (Hartree): 0.159925
Internal energy at 0 K (Hartree): -385.810789
Internal energy at 298.15 K (Hartree): -385.803505
Enthalpy at 298.15 K (Hartree): -385.80256
Free energy at 298.15 K (Hartree): -385.842631
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1863.2649837361
Atomization energy at 298.15 K (kcal/mol): -1875.5817303881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.250010897
Atomization free energy at 298.15 K (kcal/mol): -1733.9912271371