Molecule SMILES: OC12C3C4C3C1N1C4C21
Rotational constants A, B, C (GHz): 2.99523, 2.28755, 1.83777
Dipole moment mu (Debye): 0.6209
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 787.5036
Zero-point vibrational energy (Hartree): 0.126381
Internal energy at 0 K (Hartree): -400.666717
Internal energy at 298.15 K (Hartree): -400.660887
Enthalpy at 298.15 K (Hartree): -400.659943
Free energy at 298.15 K (Hartree): -400.696429
Heat capacity at 298.15 K (cal/mol K): 25.584
Atomization energy at 0 K (kcal/mol): -1624.5969556581
Atomization energy at 298.15 K (kcal/mol): -1635.159814655
Atomization enthalpy at 298.15 K (kcal/mol): -1644.049734658
Atomization free energy at 298.15 K (kcal/mol): -1513.7349406281