Molecule SMILES: CC1CC2C(NC=O)C12
Rotational constants A, B, C (GHz): 2.82119, 1.17787, 1.02086
Dipole moment mu (Debye): 3.7521
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1249.6046
Zero-point vibrational energy (Hartree): 0.17117
Internal energy at 0 K (Hartree): -403.143231
Internal energy at 298.15 K (Hartree): -403.134305
Enthalpy at 298.15 K (Hartree): -403.133361
Free energy at 298.15 K (Hartree): -403.177879
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1922.9285394561
Atomization energy at 298.15 K (kcal/mol): -1935.102841565
Atomization enthalpy at 298.15 K (kcal/mol): -1946.364745588
Atomization free energy at 298.15 K (kcal/mol): -1788.4219853061