Molecule SMILES: CCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.99511, 1.81862, 1.55483
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 871.6288
Zero-point vibrational energy (Hartree): 0.141877
Internal energy at 0 K (Hartree): -363.748749
Internal energy at 298.15 K (Hartree): -363.741713
Enthalpy at 298.15 K (Hartree): -363.740768
Free energy at 298.15 K (Hartree): -363.780086
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1579.57820498
Atomization energy at 298.15 K (kcal/mol): -1590.272213358
Atomization enthalpy at 298.15 K (kcal/mol): -1599.755129366
Atomization free energy at 298.15 K (kcal/mol): -1465.492048708