Molecule SMILES: CN1CC2(C)CN2C1=O
Rotational constants A, B, C (GHz): 2.92106, 1.47685, 1.13841
Dipole moment mu (Debye): 4.7289
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1125.0515
Zero-point vibrational energy (Hartree): 0.159749
Internal energy at 0 K (Hartree): -419.234906
Internal energy at 298.15 K (Hartree): -419.226197
Enthalpy at 298.15 K (Hartree): -419.225253
Free energy at 298.15 K (Hartree): -419.268063
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1831.8512556871
Atomization energy at 298.15 K (kcal/mol): -1843.2725469961
Atomization enthalpy at 298.15 K (kcal/mol): -1853.941455014
Atomization free energy at 298.15 K (kcal/mol): -1702.786459585