Molecule SMILES: O=CC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.50448, 1.55528, 1.30332
Dipole moment mu (Debye): 1.4016
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 963.4498
Zero-point vibrational energy (Hartree): 0.124944
Internal energy at 0 K (Hartree): -400.703404
Internal energy at 298.15 K (Hartree): -400.696516
Enthalpy at 298.15 K (Hartree): -400.695572
Free energy at 298.15 K (Hartree): -400.734801
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1647.618378341
Atomization energy at 298.15 K (kcal/mol): -1657.517332816
Atomization enthalpy at 298.15 K (kcal/mol): -1666.407252819
Atomization free energy at 298.15 K (kcal/mol): -1537.813715976