Molecule SMILES: CCOC=NCC(=O)N
Rotational constants A, B, C (GHz): 3.50955, 0.78472, 0.66706
Dipole moment mu (Debye): 2.0638
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1683.2642
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -456.373496
Internal energy at 298.15 K (Hartree): -456.36301
Enthalpy at 298.15 K (Hartree): -456.362066
Free energy at 298.15 K (Hartree): -456.41064
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -1782.1418752341
Atomization energy at 298.15 K (kcal/mol): -1792.447455541
Atomization enthalpy at 298.15 K (kcal/mol): -1803.116363559
Atomization free energy at 298.15 K (kcal/mol): -1655.322933843