Molecule SMILES: OCC1C2CC(O)CN12
Rotational constants A, B, C (GHz): 2.31923, 1.42225, 1.18472
Dipole moment mu (Debye): 2.5246
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1137.9244
Zero-point vibrational energy (Hartree): 0.17177
Internal energy at 0 K (Hartree): -440.246736
Internal energy at 298.15 K (Hartree): -440.237839
Enthalpy at 298.15 K (Hartree): -440.236895
Free energy at 298.15 K (Hartree): -440.280863
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1851.2030057381
Atomization energy at 298.15 K (kcal/mol): -1863.394878099
Atomization enthalpy at 298.15 K (kcal/mol): -1874.656782122
Atomization free energy at 298.15 K (kcal/mol): -1716.113495727