Molecule SMILES: CN1CC1(C)CCC=O
Rotational constants A, B, C (GHz): 3.3406, 0.74934, 0.7305
Dipole moment mu (Debye): 3.349
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1663.1322
Zero-point vibrational energy (Hartree): 0.191087
Internal energy at 0 K (Hartree): -404.332201
Internal energy at 298.15 K (Hartree): -404.321628
Enthalpy at 298.15 K (Hartree): -404.320684
Free energy at 298.15 K (Hartree): -404.368686
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -2041.166295272
Atomization energy at 298.15 K (kcal/mol): -2054.084195546
Atomization enthalpy at 298.15 K (kcal/mol): -2066.532091579
Atomization free energy at 298.15 K (kcal/mol): -1894.4415133831