Molecule SMILES: CCNC(=O)OC1CC1
Rotational constants A, B, C (GHz): 4.54117, 0.72619, 0.71448
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1701.1043
Zero-point vibrational energy (Hartree): 0.169516
Internal energy at 0 K (Hartree): -440.315764
Internal energy at 298.15 K (Hartree): -440.305613
Enthalpy at 298.15 K (Hartree): -440.304668
Free energy at 298.15 K (Hartree): -440.35391
Heat capacity at 298.15 K (cal/mol K): 35.447
Atomization energy at 0 K (kcal/mol): -1894.51869699
Atomization energy at 298.15 K (kcal/mol): -1905.923673065
Atomization enthalpy at 298.15 K (kcal/mol): -1917.184949579
Atomization free energy at 298.15 K (kcal/mol): -1761.95114565