Molecule SMILES: CC1C2CN(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.50526, 1.60388, 1.3591
Dipole moment mu (Debye): 4.6094
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1049.0008
Zero-point vibrational energy (Hartree): 0.160166
Internal energy at 0 K (Hartree): -419.230294
Internal energy at 298.15 K (Hartree): -419.221614
Enthalpy at 298.15 K (Hartree): -419.220669
Free energy at 298.15 K (Hartree): -419.263579
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1828.9571841791
Atomization energy at 298.15 K (kcal/mol): -1840.3966732491
Atomization enthalpy at 298.15 K (kcal/mol): -1851.064953758
Atomization free energy at 298.15 K (kcal/mol): -1699.972709229