Molecule SMILES: OC1C2CNC1C(=O)O2
Rotational constants A, B, C (GHz): 3.03164, 1.53583, 1.49184
Dipole moment mu (Debye): 2.9642
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 931.2874
Zero-point vibrational energy (Hartree): 0.127681
Internal energy at 0 K (Hartree): -475.051227
Internal energy at 298.15 K (Hartree): -475.044449
Enthalpy at 298.15 K (Hartree): -475.043504
Free energy at 298.15 K (Hartree): -475.082243
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1592.528735722
Atomization energy at 298.15 K (kcal/mol): -1602.495461169
Atomization enthalpy at 298.15 K (kcal/mol): -1611.384753663
Atomization free energy at 298.15 K (kcal/mol): -1481.972945084