Molecule SMILES: CC12CN1C1C(O)CC21
Rotational constants A, B, C (GHz): 3.38789, 1.39652, 1.23468
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1087.6889
Zero-point vibrational energy (Hartree): 0.171033
Internal energy at 0 K (Hartree): -403.074461
Internal energy at 298.15 K (Hartree): -403.066254
Enthalpy at 298.15 K (Hartree): -403.06531
Free energy at 298.15 K (Hartree): -403.106625
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1879.774745526
Atomization energy at 298.15 K (kcal/mol): -1892.4002266061
Atomization enthalpy at 298.15 K (kcal/mol): -1903.662130629
Atomization free energy at 298.15 K (kcal/mol): -1743.70945902