Molecule SMILES: COC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.45727, 1.54772, 1.328
Dipole moment mu (Debye): 1.8987
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1001.4962
Zero-point vibrational energy (Hartree): 0.148095
Internal energy at 0 K (Hartree): -401.883002
Internal energy at 298.15 K (Hartree): -401.875577
Enthalpy at 298.15 K (Hartree): -401.874633
Free energy at 298.15 K (Hartree): -401.914722
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1759.975119809
Atomization energy at 298.15 K (kcal/mol): -1771.3142074391
Atomization enthalpy at 298.15 K (kcal/mol): -1781.390119452
Atomization free energy at 298.15 K (kcal/mol): -1637.002181079