Molecule SMILES: CC1NC(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.45262, 1.62296, 1.19369
Dipole moment mu (Debye): 5.0267
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1094.927
Zero-point vibrational energy (Hartree): 0.15959
Internal energy at 0 K (Hartree): -419.239521
Internal energy at 298.15 K (Hartree): -419.230847
Enthalpy at 298.15 K (Hartree): -419.229903
Free energy at 298.15 K (Hartree): -419.272545
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1834.7472097221
Atomization energy at 298.15 K (kcal/mol): -1846.190463846
Atomization enthalpy at 298.15 K (kcal/mol): -1856.859371864
Atomization free energy at 298.15 K (kcal/mol): -1705.598954923