Molecule SMILES: COC12C3C4N3C1C24C
Rotational constants A, B, C (GHz): 2.67839, 1.69347, 1.26052
Dipole moment mu (Debye): 1.3882
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1047.0511
Zero-point vibrational energy (Hartree): 0.145724
Internal energy at 0 K (Hartree): -401.811516
Internal energy at 298.15 K (Hartree): -401.803233
Enthalpy at 298.15 K (Hartree): -401.802289
Free energy at 298.15 K (Hartree): -401.84437
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1715.117011435
Atomization energy at 298.15 K (kcal/mol): -1725.9176963431
Atomization enthalpy at 298.15 K (kcal/mol): -1735.993608356
Atomization free energy at 298.15 K (kcal/mol): -1592.8556679111