Molecule SMILES: CC1OC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.83015, 1.4279, 1.09628
Dipole moment mu (Debye): 2.4528
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1088.5902
Zero-point vibrational energy (Hartree): 0.124713
Internal energy at 0 K (Hartree): -475.094485
Internal energy at 298.15 K (Hartree): -475.086115
Enthalpy at 298.15 K (Hartree): -475.085171
Free energy at 298.15 K (Hartree): -475.128097
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1619.6735200441
Atomization energy at 298.15 K (kcal/mol): -1628.641251163
Atomization enthalpy at 298.15 K (kcal/mol): -1637.5311711661
Atomization free energy at 298.15 K (kcal/mol): -1510.7467427701