Molecule SMILES: CNC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.71978, 1.11652, 0.94228
Dipole moment mu (Debye): 2.848
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1288.1212
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -419.204083
Internal energy at 298.15 K (Hartree): -419.195162
Enthalpy at 298.15 K (Hartree): -419.194217
Free energy at 298.15 K (Hartree): -419.23826
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1812.5095457801
Atomization energy at 298.15 K (kcal/mol): -1823.797805181
Atomization enthalpy at 298.15 K (kcal/mol): -1834.46608569
Atomization free energy at 298.15 K (kcal/mol): -1684.084808858