Molecule SMILES: CNC(=O)C1COC1=O
Rotational constants A, B, C (GHz): 2.86784, 1.24993, 0.92572
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1228.4835
Zero-point vibrational energy (Hartree): 0.124216
Internal energy at 0 K (Hartree): -475.07924
Internal energy at 298.15 K (Hartree): -475.070359
Enthalpy at 298.15 K (Hartree): -475.069415
Free energy at 298.15 K (Hartree): -475.11402
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1610.1071453391
Atomization energy at 298.15 K (kcal/mol): -1618.7542193591
Atomization enthalpy at 298.15 K (kcal/mol): -1627.644139362
Atomization free energy at 298.15 K (kcal/mol): -1501.913298577