Molecule SMILES: N=C1NC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.49519, 1.77556, 1.13671
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1037.0089
Zero-point vibrational energy (Hartree): 0.127822
Internal energy at 0 K (Hartree): -434.117095
Internal energy at 298.15 K (Hartree): -434.109761
Enthalpy at 298.15 K (Hartree): -434.108817
Free energy at 298.15 K (Hartree): -434.149048
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1609.662241458
Atomization energy at 298.15 K (kcal/mol): -1619.280071901
Atomization enthalpy at 298.15 K (kcal/mol): -1628.169991904
Atomization free energy at 298.15 K (kcal/mol): -1499.590260259