Molecule SMILES: CC12OC3C1OC23C#N
Rotational constants A, B, C (GHz): 2.64244, 1.57998, 1.42789
Dipole moment mu (Debye): 3.8698
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 955.8149
Zero-point vibrational energy (Hartree): 0.098566
Internal energy at 0 K (Hartree): -436.581814
Internal energy at 298.15 K (Hartree): -436.574334
Enthalpy at 298.15 K (Hartree): -436.57339
Free energy at 298.15 K (Hartree): -436.613748
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1434.9863261821
Atomization energy at 298.15 K (kcal/mol): -1442.736062332
Atomization enthalpy at 298.15 K (kcal/mol): -1450.439990325
Atomization free energy at 298.15 K (kcal/mol): -1338.6335742501