Molecule SMILES: NC(=O)C12COC1CN2
Rotational constants A, B, C (GHz): 2.78774, 1.563, 1.17859
Dipole moment mu (Debye): 3.8391
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1045.7461
Zero-point vibrational energy (Hartree): 0.137201
Internal energy at 0 K (Hartree): -455.128723
Internal energy at 298.15 K (Hartree): -455.120664
Enthalpy at 298.15 K (Hartree): -455.119719
Free energy at 298.15 K (Hartree): -455.161635
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1628.887234691
Atomization energy at 298.15 K (kcal/mol): -1638.938673853
Atomization enthalpy at 298.15 K (kcal/mol): -1648.420962352
Atomization free energy at 298.15 K (kcal/mol): -1512.783636984