Molecule SMILES: CC(=O)NC1CC2NC12
Rotational constants A, B, C (GHz): 4.05666, 0.92798, 0.85522
Dipole moment mu (Debye): 3.5287
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1400.5449
Zero-point vibrational energy (Hartree): 0.15962
Internal energy at 0 K (Hartree): -419.197859
Internal energy at 298.15 K (Hartree): -419.188887
Enthalpy at 298.15 K (Hartree): -419.187943
Free energy at 298.15 K (Hartree): -419.233344
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1808.603929764
Atomization energy at 298.15 K (kcal/mol): -1819.860186206
Atomization enthalpy at 298.15 K (kcal/mol): -1830.529094224
Atomization free energy at 298.15 K (kcal/mol): -1680.999974614