Molecule SMILES: CCNC(=O)C1COC1
Rotational constants A, B, C (GHz): 4.58375, 0.76171, 0.75261
Dipole moment mu (Debye): 4.5578
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1604.6571
Zero-point vibrational energy (Hartree): 0.170694
Internal energy at 0 K (Hartree): -440.296187
Internal energy at 298.15 K (Hartree): -440.286326
Enthalpy at 298.15 K (Hartree): -440.285381
Free energy at 298.15 K (Hartree): -440.335063
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1882.233953297
Atomization energy at 298.15 K (kcal/mol): -1893.820906982
Atomization enthalpy at 298.15 K (kcal/mol): -1905.082183496
Atomization free energy at 298.15 K (kcal/mol): -1750.124483527