Molecule SMILES: CCC1C2C3OC2C13O
Rotational constants A, B, C (GHz): 3.13806, 1.26585, 1.0507
Dipole moment mu (Debye): 2.9038
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1193.826
Zero-point vibrational energy (Hartree): 0.15758
Internal energy at 0 K (Hartree): -422.930391
Internal energy at 298.15 K (Hartree): -422.921975
Enthalpy at 298.15 K (Hartree): -422.921031
Free energy at 298.15 K (Hartree): -422.963441
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1801.6404623911
Atomization energy at 298.15 K (kcal/mol): -1813.246241346
Atomization enthalpy at 298.15 K (kcal/mol): -1823.9151493641
Atomization free energy at 298.15 K (kcal/mol): -1672.868712992