Molecule SMILES: CC(C=O)N1CC2CC12
Rotational constants A, B, C (GHz): 2.9398, 1.20162, 0.95543
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1267.1467
Zero-point vibrational energy (Hartree): 0.169389
Internal energy at 0 K (Hartree): -403.105279
Internal energy at 298.15 K (Hartree): -403.096287
Enthalpy at 298.15 K (Hartree): -403.095343
Free energy at 298.15 K (Hartree): -403.139618
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1899.113317888
Atomization energy at 298.15 K (kcal/mol): -1911.246204403
Atomization enthalpy at 298.15 K (kcal/mol): -1922.508108426
Atomization free energy at 298.15 K (kcal/mol): -1764.412863457