Molecule SMILES: C1CC11OCC2NC12
Rotational constants A, B, C (GHz): 4.0302, 1.99324, 1.65921
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 824.2063
Zero-point vibrational energy (Hartree): 0.143711
Internal energy at 0 K (Hartree): -363.819107
Internal energy at 298.15 K (Hartree): -363.812515
Enthalpy at 298.15 K (Hartree): -363.811571
Free energy at 298.15 K (Hartree): -363.849642
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1623.728483202
Atomization energy at 298.15 K (kcal/mol): -1634.701105576
Atomization enthalpy at 298.15 K (kcal/mol): -1644.184649093
Atomization free energy at 298.15 K (kcal/mol): -1509.139064712