Molecule SMILES: N=C1NC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.31734, 1.74306, 1.02757
Dipole moment mu (Debye): 3.1698
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1104.9331
Zero-point vibrational energy (Hartree): 0.127968
Internal energy at 0 K (Hartree): -434.118387
Internal energy at 298.15 K (Hartree): -434.110677
Enthalpy at 298.15 K (Hartree): -434.109733
Free energy at 298.15 K (Hartree): -434.151067
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1610.472983086
Atomization energy at 298.15 K (kcal/mol): -1619.854870145
Atomization enthalpy at 298.15 K (kcal/mol): -1628.744790148
Atomization free energy at 298.15 K (kcal/mol): -1500.85720093