Molecule SMILES: C1C23CN=COC12CN3
Rotational constants A, B, C (GHz): 2.97077, 1.84288, 1.52023
Dipole moment mu (Debye): 2.241
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 907.1931
Zero-point vibrational energy (Hartree): 0.138854
Internal energy at 0 K (Hartree): -417.960478
Internal energy at 298.15 K (Hartree): -417.953705
Enthalpy at 298.15 K (Hartree): -417.952761
Free energy at 298.15 K (Hartree): -417.991461
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1659.9878357491
Atomization energy at 298.15 K (kcal/mol): -1670.8468789941
Atomization enthalpy at 298.15 K (kcal/mol): -1680.329795002
Atomization free energy at 298.15 K (kcal/mol): -1542.929796853