Molecule SMILES: CC1CNC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.20035, 1.61298, 1.19016
Dipole moment mu (Debye): 3.6046
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1153.5987
Zero-point vibrational energy (Hartree): 0.194242
Internal energy at 0 K (Hartree): -404.412861
Internal energy at 298.15 K (Hartree): -404.403168
Enthalpy at 298.15 K (Hartree): -404.402224
Free energy at 298.15 K (Hartree): -404.446632
Heat capacity at 298.15 K (cal/mol K): 37.048
Atomization energy at 0 K (kcal/mol): -2091.781171212
Atomization energy at 298.15 K (kcal/mol): -2105.251279406
Atomization enthalpy at 298.15 K (kcal/mol): -2117.699175439
Atomization free energy at 298.15 K (kcal/mol): -1943.353329897