Molecule SMILES: CC1CC2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.13882, 1.35195, 1.12518
Dipole moment mu (Debye): 3.9822
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1127.7969
Zero-point vibrational energy (Hartree): 0.161758
Internal energy at 0 K (Hartree): -419.254991
Internal energy at 298.15 K (Hartree): -419.246945
Enthalpy at 298.15 K (Hartree): -419.246001
Free energy at 298.15 K (Hartree): -419.287552
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1844.4547739521
Atomization energy at 298.15 K (kcal/mol): -1856.292103728
Atomization enthalpy at 298.15 K (kcal/mol): -1866.961011746
Atomization free energy at 298.15 K (kcal/mol): -1715.015982486