Molecule SMILES: COC1CN2CC2C1O
Rotational constants A, B, C (GHz): 2.62949, 1.49974, 1.20667
Dipole moment mu (Debye): 1.6793
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1104.1285
Zero-point vibrational energy (Hartree): 0.171832
Internal energy at 0 K (Hartree): -440.247469
Internal energy at 298.15 K (Hartree): -440.238916
Enthalpy at 298.15 K (Hartree): -440.237972
Free energy at 298.15 K (Hartree): -440.280508
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1851.6629698351
Atomization energy at 298.15 K (kcal/mol): -1864.0707052921
Atomization enthalpy at 298.15 K (kcal/mol): -1875.332609315
Atomization free energy at 298.15 K (kcal/mol): -1715.890730032