Molecule SMILES: CCC(=N)OC(=O)NC
Rotational constants A, B, C (GHz): 3.26954, 0.90267, 0.7444
Dipole moment mu (Debye): 4.5746
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1564.9546
Zero-point vibrational energy (Hartree): 0.157565
Internal energy at 0 K (Hartree): -456.401433
Internal energy at 298.15 K (Hartree): -456.390799
Enthalpy at 298.15 K (Hartree): -456.389854
Free energy at 298.15 K (Hartree): -456.439031
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -1799.672594167
Atomization energy at 298.15 K (kcal/mol): -1809.885303142
Atomization enthalpy at 298.15 K (kcal/mol): -1820.553583651
Atomization free energy at 298.15 K (kcal/mol): -1673.138541862