Molecule SMILES: COC1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.66348, 1.50704, 1.17247
Dipole moment mu (Debye): 0.6383
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1117.5482
Zero-point vibrational energy (Hartree): 0.171576
Internal energy at 0 K (Hartree): -440.231832
Internal energy at 298.15 K (Hartree): -440.223468
Enthalpy at 298.15 K (Hartree): -440.222523
Free energy at 298.15 K (Hartree): -440.264576
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1841.850611602
Atomization energy at 298.15 K (kcal/mol): -1854.3769462601
Atomization enthalpy at 298.15 K (kcal/mol): -1865.638222774
Atomization free energy at 298.15 K (kcal/mol): -1705.893256644