Molecule SMILES: CC12OC1CC2N1CC1
Rotational constants A, B, C (GHz): 2.62958, 1.498, 1.24721
Dipole moment mu (Debye): 1.6969
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1099.8708
Zero-point vibrational energy (Hartree): 0.170156
Internal energy at 0 K (Hartree): -403.078172
Internal energy at 298.15 K (Hartree): -403.069657
Enthalpy at 298.15 K (Hartree): -403.068713
Free energy at 298.15 K (Hartree): -403.11134
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1882.1034314251
Atomization energy at 298.15 K (kcal/mol): -1894.535639733
Atomization enthalpy at 298.15 K (kcal/mol): -1905.797543756
Atomization free energy at 298.15 K (kcal/mol): -1746.668163955