Molecule SMILES: CC1NC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.46163, 1.65641, 1.11727
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1109.9453
Zero-point vibrational energy (Hartree): 0.162031
Internal energy at 0 K (Hartree): -419.250636
Internal energy at 298.15 K (Hartree): -419.242559
Enthalpy at 298.15 K (Hartree): -419.241615
Free energy at 298.15 K (Hartree): -419.283096
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1841.721972257
Atomization energy at 298.15 K (kcal/mol): -1853.5398492541
Atomization enthalpy at 298.15 K (kcal/mol): -1864.208757272
Atomization free energy at 298.15 K (kcal/mol): -1712.219802382