Molecule SMILES: C1CNC(=O)C(=O)OC1
Rotational constants A, B, C (GHz): 2.34761, 1.71798, 1.15316
Dipole moment mu (Debye): 6.35
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1052.8269
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -475.068793
Internal energy at 298.15 K (Hartree): -475.060574
Enthalpy at 298.15 K (Hartree): -475.05963
Free energy at 298.15 K (Hartree): -475.102515
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1603.5515588161
Atomization energy at 298.15 K (kcal/mol): -1612.614043794
Atomization enthalpy at 298.15 K (kcal/mol): -1621.5039637971
Atomization free energy at 298.15 K (kcal/mol): -1494.693807532