Molecule SMILES: OC12CC3OC1C23C#N
Rotational constants A, B, C (GHz): 2.53791, 1.66567, 1.29508
Dipole moment mu (Debye): 4.5524
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 971.2615
Zero-point vibrational energy (Hartree): 0.100628
Internal energy at 0 K (Hartree): -436.620079
Internal energy at 298.15 K (Hartree): -436.612769
Enthalpy at 298.15 K (Hartree): -436.611825
Free energy at 298.15 K (Hartree): -436.651872
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1458.997958067
Atomization energy at 298.15 K (kcal/mol): -1466.8543707471
Atomization enthalpy at 298.15 K (kcal/mol): -1474.55829874
Atomization free energy at 298.15 K (kcal/mol): -1362.5567273661