Molecule SMILES: OC12CC1C(=O)N1CC21
Rotational constants A, B, C (GHz): 2.81782, 1.67029, 1.30591
Dipole moment mu (Debye): 3.0917
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 971.5076
Zero-point vibrational energy (Hartree): 0.124744
Internal energy at 0 K (Hartree): -437.861672
Internal energy at 298.15 K (Hartree): -437.854431
Enthalpy at 298.15 K (Hartree): -437.853487
Free energy at 298.15 K (Hartree): -437.893085
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1610.2571199901
Atomization energy at 298.15 K (kcal/mol): -1619.933936279
Atomization enthalpy at 298.15 K (kcal/mol): -1628.823856282
Atomization free energy at 298.15 K (kcal/mol): -1500.206474097