Molecule SMILES: CN=COC(=O)NC=O
Rotational constants A, B, C (GHz): 7.68971, 0.64586, 0.59802
Dipole moment mu (Debye): 3.0655
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1777.2762
Zero-point vibrational energy (Hartree): 0.110392
Internal energy at 0 K (Hartree): -491.137135
Internal energy at 298.15 K (Hartree): -491.127668
Enthalpy at 298.15 K (Hartree): -491.126724
Free energy at 298.15 K (Hartree): -491.172648
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1497.8326075501
Atomization energy at 298.15 K (kcal/mol): -1505.2227810431
Atomization enthalpy at 298.15 K (kcal/mol): -1513.5197050411
Atomization free energy at 298.15 K (kcal/mol): -1396.476098852