Molecule SMILES: CC1CC2CN2C(=O)N1
Rotational constants A, B, C (GHz): 2.61324, 1.59418, 1.08876
Dipole moment mu (Debye): 4.7641
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1127.4903
Zero-point vibrational energy (Hartree): 0.161562
Internal energy at 0 K (Hartree): -419.235284
Internal energy at 298.15 K (Hartree): -419.227234
Enthalpy at 298.15 K (Hartree): -419.226289
Free energy at 298.15 K (Hartree): -419.267722
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1832.088454089
Atomization energy at 298.15 K (kcal/mol): -1843.9232738291
Atomization enthalpy at 298.15 K (kcal/mol): -1854.5915543381
Atomization free energy at 298.15 K (kcal/mol): -1702.572479016