Molecule SMILES: CC1(C)NC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.56935, 1.5288, 1.26278
Dipole moment mu (Debye): 4.3305
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1077.4439
Zero-point vibrational energy (Hartree): 0.159912
Internal energy at 0 K (Hartree): -419.232284
Internal energy at 298.15 K (Hartree): -419.22384
Enthalpy at 298.15 K (Hartree): -419.222896
Free energy at 298.15 K (Hartree): -419.264847
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1830.205927089
Atomization energy at 298.15 K (kcal/mol): -1841.793508283
Atomization enthalpy at 298.15 K (kcal/mol): -1852.462416301
Atomization free energy at 298.15 K (kcal/mol): -1700.768390641