Molecule SMILES: CC(=O)C1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.49901, 1.4177, 1.0358
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1196.6752
Zero-point vibrational energy (Hartree): 0.169924
Internal energy at 0 K (Hartree): -403.127701
Internal energy at 298.15 K (Hartree): -403.118468
Enthalpy at 298.15 K (Hartree): -403.117524
Free energy at 298.15 K (Hartree): -403.162295
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1913.1833246861
Atomization energy at 298.15 K (kcal/mol): -1925.164981532
Atomization enthalpy at 298.15 K (kcal/mol): -1936.426885555
Atomization free energy at 298.15 K (kcal/mol): -1778.64288505