Molecule SMILES: COC1CCOC1CO
Rotational constants A, B, C (GHz): 2.33349, 1.29177, 0.92982
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1312.1803
Zero-point vibrational energy (Hartree): 0.182305
Internal energy at 0 K (Hartree): -461.350769
Internal energy at 298.15 K (Hartree): -461.341188
Enthalpy at 298.15 K (Hartree): -461.340244
Free energy at 298.15 K (Hartree): -461.385922
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1928.4129681161
Atomization energy at 298.15 K (kcal/mol): -1941.0641770651
Atomization enthalpy at 298.15 K (kcal/mol): -1952.919077093
Atomization free energy at 298.15 K (kcal/mol): -1787.3338847