Molecule SMILES: CC12CC1NC(=O)NC2
Rotational constants A, B, C (GHz): 3.54831, 1.29943, 1.1088
Dipole moment mu (Debye): 4.0002
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1133.2524
Zero-point vibrational energy (Hartree): 0.161825
Internal energy at 0 K (Hartree): -419.250966
Internal energy at 298.15 K (Hartree): -419.242806
Enthalpy at 298.15 K (Hartree): -419.241862
Free energy at 298.15 K (Hartree): -419.283303
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1841.929050227
Atomization energy at 298.15 K (kcal/mol): -1853.694843977
Atomization enthalpy at 298.15 K (kcal/mol): -1864.3637519951
Atomization free energy at 298.15 K (kcal/mol): -1712.349696745