Molecule SMILES: CCC(NC(N)=O)C=O
Rotational constants A, B, C (GHz): 1.84034, 1.32596, 0.87189
Dipole moment mu (Debye): 1.9392
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1361.1981
Zero-point vibrational energy (Hartree): 0.157882
Internal energy at 0 K (Hartree): -456.401616
Internal energy at 298.15 K (Hartree): -456.391439
Enthalpy at 298.15 K (Hartree): -456.390495
Free energy at 298.15 K (Hartree): -456.437442
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1799.787428314
Atomization energy at 298.15 K (kcal/mol): -1810.286908902
Atomization enthalpy at 298.15 K (kcal/mol): -1820.95581692
Atomization free energy at 298.15 K (kcal/mol): -1672.141430061