Molecule SMILES: C1NC11CC2OCC12
Rotational constants A, B, C (GHz): 4.4384, 1.77692, 1.5552
Dipole moment mu (Debye): 1.8637
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 851.5801
Zero-point vibrational energy (Hartree): 0.143464
Internal energy at 0 K (Hartree): -363.79257
Internal energy at 298.15 K (Hartree): -363.785893
Enthalpy at 298.15 K (Hartree): -363.784949
Free energy at 298.15 K (Hartree): -363.823491
Heat capacity at 298.15 K (cal/mol K): 26.132
Atomization energy at 0 K (kcal/mol): -1607.076276869
Atomization energy at 298.15 K (kcal/mol): -1617.995560978
Atomization enthalpy at 298.15 K (kcal/mol): -1627.479104495
Atomization free energy at 298.15 K (kcal/mol): -1492.729076853