Molecule SMILES: CC1NC11CC(CO)C1
Rotational constants A, B, C (GHz): 3.15479, 0.93863, 0.8768
Dipole moment mu (Debye): 1.8301
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1442.0821
Zero-point vibrational energy (Hartree): 0.193338
Internal energy at 0 K (Hartree): -404.310857
Internal energy at 298.15 K (Hartree): -404.301131
Enthalpy at 298.15 K (Hartree): -404.300187
Free energy at 298.15 K (Hartree): -404.345816
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -2027.772743176
Atomization energy at 298.15 K (kcal/mol): -2041.2221435731
Atomization enthalpy at 298.15 K (kcal/mol): -2053.670039606
Atomization free energy at 298.15 K (kcal/mol): -1880.090382553