Molecule SMILES: CCC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.50898, 1.40767, 1.06509
Dipole moment mu (Debye): 0.6746
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1187.4227
Zero-point vibrational energy (Hartree): 0.157637
Internal energy at 0 K (Hartree): -422.960858
Internal energy at 298.15 K (Hartree): -422.952352
Enthalpy at 298.15 K (Hartree): -422.951408
Free energy at 298.15 K (Hartree): -422.9942
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1820.758779094
Atomization energy at 298.15 K (kcal/mol): -1832.3080822391
Atomization enthalpy at 298.15 K (kcal/mol): -1842.9769902571
Atomization free energy at 298.15 K (kcal/mol): -1692.170262323