Molecule SMILES: N=C1NC(=O)NCCO1
Rotational constants A, B, C (GHz): 2.35202, 1.72011, 1.05172
Dipole moment mu (Debye): 5.0864
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1089.1277
Zero-point vibrational energy (Hartree): 0.127625
Internal energy at 0 K (Hartree): -471.256774
Internal energy at 298.15 K (Hartree): -471.2489
Enthalpy at 298.15 K (Hartree): -471.247956
Free energy at 298.15 K (Hartree): -471.289922
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1560.636218306
Atomization energy at 298.15 K (kcal/mol): -1569.91456638
Atomization enthalpy at 298.15 K (kcal/mol): -1578.804486383
Atomization free energy at 298.15 K (kcal/mol): -1451.05808669