Molecule SMILES: CC1NC(=O)OCC1=O
Rotational constants A, B, C (GHz): 2.84897, 1.44899, 1.09227
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1083.2327
Zero-point vibrational energy (Hartree): 0.124602
Internal energy at 0 K (Hartree): -475.084811
Internal energy at 298.15 K (Hartree): -475.076564
Enthalpy at 298.15 K (Hartree): -475.075619
Free energy at 298.15 K (Hartree): -475.118375
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1613.6029979781
Atomization energy at 298.15 K (kcal/mol): -1622.647912704
Atomization enthalpy at 298.15 K (kcal/mol): -1631.537205198
Atomization free energy at 298.15 K (kcal/mol): -1504.646100272