Molecule SMILES: CC12OC3C1C(C#N)C23
Rotational constants A, B, C (GHz): 3.34595, 1.48297, 1.18344
Dipole moment mu (Debye): 2.643
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1020.7037
Zero-point vibrational energy (Hartree): 0.123563
Internal energy at 0 K (Hartree): -400.67604
Internal energy at 298.15 K (Hartree): -400.668553
Enthalpy at 298.15 K (Hartree): -400.667608
Free energy at 298.15 K (Hartree): -400.707933
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1630.4472220651
Atomization energy at 298.15 K (kcal/mol): -1639.970298649
Atomization enthalpy at 298.15 K (kcal/mol): -1648.859591143
Atomization free energy at 298.15 K (kcal/mol): -1520.9538041641