Molecule SMILES: CCC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 2.68484, 1.32321, 1.15289
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1155.0938
Zero-point vibrational energy (Hartree): 0.16108
Internal energy at 0 K (Hartree): -419.243798
Internal energy at 298.15 K (Hartree): -419.23531
Enthalpy at 298.15 K (Hartree): -419.234365
Free energy at 298.15 K (Hartree): -419.277269
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1837.4310657151
Atomization energy at 298.15 K (kcal/mol): -1848.9910365131
Atomization enthalpy at 298.15 K (kcal/mol): -1859.6593170221
Atomization free energy at 298.15 K (kcal/mol): -1708.563307439