Molecule SMILES: N=C1NC(=O)C2(CC2)N1
Rotational constants A, B, C (GHz): 2.97048, 1.51642, 1.09321
Dipole moment mu (Debye): 1.0393
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1077.7462
Zero-point vibrational energy (Hartree): 0.126051
Internal energy at 0 K (Hartree): -434.113651
Internal energy at 298.15 K (Hartree): -434.105899
Enthalpy at 298.15 K (Hartree): -434.104955
Free energy at 298.15 K (Hartree): -434.145818
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1607.501100462
Atomization energy at 298.15 K (kcal/mol): -1616.856632143
Atomization enthalpy at 298.15 K (kcal/mol): -1625.746552146
Atomization free energy at 298.15 K (kcal/mol): -1497.563406189