Molecule SMILES: O=C1OCC2CNC12
Rotational constants A, B, C (GHz): 3.81094, 2.1208, 1.55544
Dipole moment mu (Debye): 4.9862
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 803.0103
Zero-point vibrational energy (Hartree): 0.12175
Internal energy at 0 K (Hartree): -399.81026
Internal energy at 298.15 K (Hartree): -399.803859
Enthalpy at 298.15 K (Hartree): -399.802915
Free energy at 298.15 K (Hartree): -399.841148
Heat capacity at 298.15 K (cal/mol K): 23.984
Atomization energy at 0 K (kcal/mol): -1481.8436782301
Atomization energy at 298.15 K (kcal/mol): -1491.158421826
Atomization enthalpy at 298.15 K (kcal/mol): -1499.455973333
Atomization free energy at 298.15 K (kcal/mol): -1380.590708517