Molecule SMILES: C1OC2CC11NC1CO2
Rotational constants A, B, C (GHz): 2.47828, 2.23139, 1.57715
Dipole moment mu (Debye): 2.2487
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 883.5204
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -439.038456
Internal energy at 298.15 K (Hartree): -439.032068
Enthalpy at 298.15 K (Hartree): -439.031123
Free energy at 298.15 K (Hartree): -439.068801
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1720.848051132
Atomization energy at 298.15 K (kcal/mol): -1732.8372380861
Atomization enthalpy at 298.15 K (kcal/mol): -1742.91252259
Atomization free energy at 298.15 K (kcal/mol): -1596.7562638551