Molecule SMILES: C1C=CC23OC4C2N1C34
Rotational constants A, B, C (GHz): 3.57138, 2.05297, 1.54656
Dipole moment mu (Debye): 1.579
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 839.9185
Zero-point vibrational energy (Hartree): 0.12539
Internal energy at 0 K (Hartree): -400.617064
Internal energy at 298.15 K (Hartree): -400.611102
Enthalpy at 298.15 K (Hartree): -400.610158
Free energy at 298.15 K (Hartree): -400.646942
Heat capacity at 298.15 K (cal/mol K): 25.717
Atomization energy at 0 K (kcal/mol): -1593.4392512811
Atomization energy at 298.15 K (kcal/mol): -1603.9192790901
Atomization enthalpy at 298.15 K (kcal/mol): -1612.809199093
Atomization free energy at 298.15 K (kcal/mol): -1482.6814027451