Molecule SMILES: N=C1NCCC(=O)N1
Rotational constants A, B, C (GHz): 3.50257, 1.94714, 1.29308
Dipole moment mu (Debye): 2.1111
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 895.4193
Zero-point vibrational energy (Hartree): 0.122405
Internal energy at 0 K (Hartree): -396.042688
Internal energy at 298.15 K (Hartree): -396.035789
Enthalpy at 298.15 K (Hartree): -396.034845
Free energy at 298.15 K (Hartree): -396.073902
Heat capacity at 298.15 K (cal/mol K): 26.285
Atomization energy at 0 K (kcal/mol): -1466.819230243
Atomization energy at 298.15 K (kcal/mol): -1475.8208468481
Atomization enthalpy at 298.15 K (kcal/mol): -1484.118398355
Atomization free energy at 298.15 K (kcal/mol): -1365.410638298