Molecule SMILES: CC1NC11CCC1CO
Rotational constants A, B, C (GHz): 2.05075, 1.42262, 1.03303
Dipole moment mu (Debye): 1.9871
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1272.7883
Zero-point vibrational energy (Hartree): 0.193891
Internal energy at 0 K (Hartree): -404.312472
Internal energy at 298.15 K (Hartree): -404.302837
Enthalpy at 298.15 K (Hartree): -404.301893
Free energy at 298.15 K (Hartree): -404.346916
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -2028.7861702111
Atomization energy at 298.15 K (kcal/mol): -2042.2926739271
Atomization enthalpy at 298.15 K (kcal/mol): -2054.74056996
Atomization free energy at 298.15 K (kcal/mol): -1880.7806424531