Molecule SMILES: OC1CC11OC2CNC12
Rotational constants A, B, C (GHz): 3.24163, 1.32087, 1.29265
Dipole moment mu (Debye): 3.7917
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1062.6973
Zero-point vibrational energy (Hartree): 0.147516
Internal energy at 0 K (Hartree): -439.002524
Internal energy at 298.15 K (Hartree): -438.994612
Enthalpy at 298.15 K (Hartree): -438.993668
Free energy at 298.15 K (Hartree): -439.035065
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1698.3003977441
Atomization energy at 298.15 K (kcal/mol): -1709.3332609821
Atomization enthalpy at 298.15 K (kcal/mol): -1719.409172995
Atomization free energy at 298.15 K (kcal/mol): -1575.586620231