Molecule SMILES: NC(=O)C12CN1CC2O
Rotational constants A, B, C (GHz): 2.66414, 1.47264, 1.12806
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1089.9493
Zero-point vibrational energy (Hartree): 0.136275
Internal energy at 0 K (Hartree): -455.129488
Internal energy at 298.15 K (Hartree): -455.120967
Enthalpy at 298.15 K (Hartree): -455.120023
Free energy at 298.15 K (Hartree): -455.162746
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1629.367279076
Atomization energy at 298.15 K (kcal/mol): -1639.12880908
Atomization enthalpy at 298.15 K (kcal/mol): -1648.611725088
Atomization free energy at 298.15 K (kcal/mol): -1513.4807994831