Molecule SMILES: C1CC(=O)NC2(C1)CC2
Rotational constants A, B, C (GHz): 2.72036, 1.41113, 1.04801
Dipole moment mu (Debye): 3.8221
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1182.1374
Zero-point vibrational energy (Hartree): 0.173098
Internal energy at 0 K (Hartree): -403.189404
Internal energy at 298.15 K (Hartree): -403.18129
Enthalpy at 298.15 K (Hartree): -403.180346
Free energy at 298.15 K (Hartree): -403.22215
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1951.9025125131
Atomization energy at 298.15 K (kcal/mol): -1964.58635193
Atomization enthalpy at 298.15 K (kcal/mol): -1975.848255953
Atomization free energy at 298.15 K (kcal/mol): -1816.202436245