Molecule SMILES: CC12CCC1(CO)N2
Rotational constants A, B, C (GHz): 3.01543, 1.89194, 1.43139
Dipole moment mu (Debye): 1.0361
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 943.5877
Zero-point vibrational energy (Hartree): 0.165228
Internal energy at 0 K (Hartree): -365.020297
Internal energy at 298.15 K (Hartree): -365.011866
Enthalpy at 298.15 K (Hartree): -365.010922
Free energy at 298.15 K (Hartree): -365.05281
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1749.6343989981
Atomization energy at 298.15 K (kcal/mol): -1761.2301378091
Atomization enthalpy at 298.15 K (kcal/mol): -1771.899673336
Atomization free energy at 298.15 K (kcal/mol): -1622.9152315381