Molecule SMILES: N=C1NCCNC1=O
Rotational constants A, B, C (GHz): 3.15057, 2.29181, 1.37578
Dipole moment mu (Debye): 5.4396
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 856.5523
Zero-point vibrational energy (Hartree): 0.122893
Internal energy at 0 K (Hartree): -396.028474
Internal energy at 298.15 K (Hartree): -396.0216
Enthalpy at 298.15 K (Hartree): -396.020656
Free energy at 298.15 K (Hartree): -396.059601
Heat capacity at 298.15 K (cal/mol K): 26.057
Atomization energy at 0 K (kcal/mol): -1457.899817317
Atomization energy at 298.15 K (kcal/mol): -1466.917121647
Atomization enthalpy at 298.15 K (kcal/mol): -1475.214673154
Atomization free energy at 298.15 K (kcal/mol): -1356.436632089