Molecule SMILES: CN1C2(C)CCC12CO
Rotational constants A, B, C (GHz): 2.03429, 1.45685, 1.3701
Dipole moment mu (Debye): 2.5796
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1154.8599
Zero-point vibrational energy (Hartree): 0.193238
Internal energy at 0 K (Hartree): -404.309725
Internal energy at 298.15 K (Hartree): -404.300128
Enthalpy at 298.15 K (Hartree): -404.299184
Free energy at 298.15 K (Hartree): -404.343494
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -2027.0624029881
Atomization energy at 298.15 K (kcal/mol): -2040.592752046
Atomization enthalpy at 298.15 K (kcal/mol): -2053.040648079
Atomization free energy at 298.15 K (kcal/mol): -1878.6333066551