Molecule SMILES: CN1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.52949, 1.69671, 1.39228
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 942.1671
Zero-point vibrational energy (Hartree): 0.140944
Internal energy at 0 K (Hartree): -363.83692
Internal energy at 298.15 K (Hartree): -363.829059
Enthalpy at 298.15 K (Hartree): -363.828114
Free energy at 298.15 K (Hartree): -363.869226
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1634.906301019
Atomization energy at 298.15 K (kcal/mol): -1645.082614472
Atomization enthalpy at 298.15 K (kcal/mol): -1654.56553048
Atomization free energy at 298.15 K (kcal/mol): -1521.428200968