Molecule SMILES: C1CNC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.95867, 1.34043, 1.01669
Dipole moment mu (Debye): 4.7652
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1128.9489
Zero-point vibrational energy (Hartree): 0.125615
Internal energy at 0 K (Hartree): -475.079978
Internal energy at 298.15 K (Hartree): -475.071909
Enthalpy at 298.15 K (Hartree): -475.070964
Free energy at 298.15 K (Hartree): -475.113521
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1610.5702469811
Atomization energy at 298.15 K (kcal/mol): -1619.726858309
Atomization enthalpy at 298.15 K (kcal/mol): -1628.616150803
Atomization free energy at 298.15 K (kcal/mol): -1501.600171586