Molecule SMILES: N=C1NC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.45998, 1.92731, 1.17935
Dipole moment mu (Debye): 1.5506
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1007.5866
Zero-point vibrational energy (Hartree): 0.127693
Internal energy at 0 K (Hartree): -434.106471
Internal energy at 298.15 K (Hartree): -434.099297
Enthalpy at 298.15 K (Hartree): -434.098353
Free energy at 298.15 K (Hartree): -434.138354
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1602.995585842
Atomization energy at 298.15 K (kcal/mol): -1612.713817725
Atomization enthalpy at 298.15 K (kcal/mol): -1621.603737728
Atomization free energy at 298.15 K (kcal/mol): -1492.879679013