Molecule SMILES: CCNC(=O)COC=O
Rotational constants A, B, C (GHz): 5.51589, 0.65834, 0.61965
Dipole moment mu (Debye): 6.973
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1788.246
Zero-point vibrational energy (Hartree): 0.145621
Internal energy at 0 K (Hartree): -476.273677
Internal energy at 298.15 K (Hartree): -476.263501
Enthalpy at 298.15 K (Hartree): -476.262557
Free energy at 298.15 K (Hartree): -476.311112
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1731.7754928581
Atomization energy at 298.15 K (kcal/mol): -1741.387048211
Atomization enthalpy at 298.15 K (kcal/mol): -1751.462960224
Atomization free energy at 298.15 K (kcal/mol): -1611.876720719