Molecule SMILES: COC1CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.43469, 1.51861, 1.12201
Dipole moment mu (Debye): 0.5199
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1153.0163
Zero-point vibrational energy (Hartree): 0.170234
Internal energy at 0 K (Hartree): -440.208518
Internal energy at 298.15 K (Hartree): -440.199512
Enthalpy at 298.15 K (Hartree): -440.198568
Free energy at 298.15 K (Hartree): -440.242769
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1827.2208667761
Atomization energy at 298.15 K (kcal/mol): -1839.3443406561
Atomization enthalpy at 298.15 K (kcal/mol): -1850.606244679
Atomization free energy at 298.15 K (kcal/mol): -1692.209167881