Molecule SMILES: NC1C(=O)OC11COC1
Rotational constants A, B, C (GHz): 3.13587, 1.28905, 1.0715
Dipole moment mu (Debye): 2.2334
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1113.6894
Zero-point vibrational energy (Hartree): 0.12431
Internal energy at 0 K (Hartree): -475.011296
Internal energy at 298.15 K (Hartree): -475.003071
Enthalpy at 298.15 K (Hartree): -475.002127
Free energy at 298.15 K (Hartree): -475.044629
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1567.4716738431
Atomization energy at 298.15 K (kcal/mol): -1576.530393767
Atomization enthalpy at 298.15 K (kcal/mol): -1585.42031377
Atomization free energy at 298.15 K (kcal/mol): -1458.369821558