Molecule SMILES: CC1(CNC(=O)N1)C
Rotational constants A, B, C (GHz): 3.74565, 1.58955, 1.48573
Dipole moment mu (Debye): 4.0797
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 935.0652
Zero-point vibrational energy (Hartree): 0.15512
Internal energy at 0 K (Hartree): -381.185268
Internal energy at 298.15 K (Hartree): -381.177325
Enthalpy at 298.15 K (Hartree): -381.17638
Free energy at 298.15 K (Hartree): -381.216989
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1704.551014893
Atomization energy at 298.15 K (kcal/mol): -1715.5637978431
Atomization enthalpy at 298.15 K (kcal/mol): -1725.639709856
Atomization free energy at 298.15 K (kcal/mol): -1583.712234272