Molecule SMILES: CC1CC1OCCO
Rotational constants A, B, C (GHz): 3.58873, 1.20761, 1.06653
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1188.5079
Zero-point vibrational energy (Hartree): 0.175682
Internal energy at 0 K (Hartree): -386.113469
Internal energy at 298.15 K (Hartree): -386.104276
Enthalpy at 298.15 K (Hartree): -386.103332
Free energy at 298.15 K (Hartree): -386.147899
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1820.0289861271
Atomization energy at 298.15 K (kcal/mol): -1832.0351158241
Atomization enthalpy at 298.15 K (kcal/mol): -1843.297647356
Atomization free energy at 298.15 K (kcal/mol): -1687.879355781