Molecule SMILES: OC12C3C4N3CC1C24O
Rotational constants A, B, C (GHz): 2.48518, 1.95453, 1.60924
Dipole moment mu (Debye): 2.0061
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 888.1327
Zero-point vibrational energy (Hartree): 0.124368
Internal energy at 0 K (Hartree): -437.803298
Internal energy at 298.15 K (Hartree): -437.79616
Enthalpy at 298.15 K (Hartree): -437.795216
Free energy at 298.15 K (Hartree): -437.834325
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1573.626909624
Atomization energy at 298.15 K (kcal/mol): -1583.36835934
Atomization enthalpy at 298.15 K (kcal/mol): -1592.258279343
Atomization free energy at 298.15 K (kcal/mol): -1463.334045257