Molecule SMILES: CC1CCOCC2NC12
Rotational constants A, B, C (GHz): 2.42284, 1.57313, 1.09472
Dipole moment mu (Debye): 2.2772
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1179.4934
Zero-point vibrational energy (Hartree): 0.196588
Internal energy at 0 K (Hartree): -404.328772
Internal energy at 298.15 K (Hartree): -404.320357
Enthalpy at 298.15 K (Hartree): -404.319413
Free energy at 298.15 K (Hartree): -404.361536
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -2039.0145669111
Atomization energy at 298.15 K (kcal/mol): -2053.286631607
Atomization enthalpy at 298.15 K (kcal/mol): -2065.73452764
Atomization free energy at 298.15 K (kcal/mol): -1889.954824033