Molecule SMILES: OC12C3C4N3C1CC=C24
Rotational constants A, B, C (GHz): 2.52461, 2.37608, 1.84176
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 811.6297
Zero-point vibrational energy (Hartree): 0.124323
Internal energy at 0 K (Hartree): -400.601759
Internal energy at 298.15 K (Hartree): -400.595148
Enthalpy at 298.15 K (Hartree): -400.594204
Free energy at 298.15 K (Hartree): -400.632134
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1583.835226036
Atomization energy at 298.15 K (kcal/mol): -1593.908000504
Atomization enthalpy at 298.15 K (kcal/mol): -1602.797920507
Atomization free energy at 298.15 K (kcal/mol): -1473.389249473