Molecule SMILES: CNC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.82694, 1.25879, 0.92656
Dipole moment mu (Debye): 2.618
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1234.6649
Zero-point vibrational energy (Hartree): 0.122314
Internal energy at 0 K (Hartree): -475.039495
Internal energy at 298.15 K (Hartree): -475.030307
Enthalpy at 298.15 K (Hartree): -475.029362
Free energy at 298.15 K (Hartree): -475.074713
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1585.166800134
Atomization energy at 298.15 K (kcal/mol): -1593.621228891
Atomization enthalpy at 298.15 K (kcal/mol): -1602.510521385
Atomization free energy at 298.15 K (kcal/mol): -1477.247802314