Molecule SMILES: C1OCC11CC2NC12
Rotational constants A, B, C (GHz): 4.81215, 1.637, 1.52537
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 869.8767
Zero-point vibrational energy (Hartree): 0.143348
Internal energy at 0 K (Hartree): -363.785436
Internal energy at 298.15 K (Hartree): -363.778622
Enthalpy at 298.15 K (Hartree): -363.777678
Free energy at 298.15 K (Hartree): -363.816751
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1602.5996276631
Atomization energy at 298.15 K (kcal/mol): -1613.432943039
Atomization enthalpy at 298.15 K (kcal/mol): -1622.916486556
Atomization free energy at 298.15 K (kcal/mol): -1488.499666193