Molecule SMILES: NC(=O)NC1C2CC1C2
Rotational constants A, B, C (GHz): 4.3509, 0.93725, 0.84982
Dipole moment mu (Debye): 3.5185
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1384.2195
Zero-point vibrational energy (Hartree): 0.161209
Internal energy at 0 K (Hartree): -419.194779
Internal energy at 298.15 K (Hartree): -419.186437
Enthalpy at 298.15 K (Hartree): -419.185492
Free energy at 298.15 K (Hartree): -419.228939
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1806.671202044
Atomization energy at 298.15 K (kcal/mol): -1818.322789156
Atomization enthalpy at 298.15 K (kcal/mol): -1828.991069665
Atomization free energy at 298.15 K (kcal/mol): -1678.235797469