Molecule SMILES: OC12CC(C1)OC2C#N
Rotational constants A, B, C (GHz): 2.70445, 1.6587, 1.28717
Dipole moment mu (Debye): 4.7759
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 983.8501
Zero-point vibrational energy (Hartree): 0.124793
Internal energy at 0 K (Hartree): -437.866969
Internal energy at 298.15 K (Hartree): -437.859476
Enthalpy at 298.15 K (Hartree): -437.858532
Free energy at 298.15 K (Hartree): -437.898769
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1613.5810351631
Atomization energy at 298.15 K (kcal/mol): -1623.099719184
Atomization enthalpy at 298.15 K (kcal/mol): -1631.9896391871
Atomization free energy at 298.15 K (kcal/mol): -1503.7732352531