Molecule SMILES: OCC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.28775, 0.99577, 0.88969
Dipole moment mu (Debye): 3.836
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1272.2915
Zero-point vibrational energy (Hartree): 0.123847
Internal energy at 0 K (Hartree): -437.844099
Internal energy at 298.15 K (Hartree): -437.835882
Enthalpy at 298.15 K (Hartree): -437.834938
Free energy at 298.15 K (Hartree): -437.877243
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1599.2299043331
Atomization energy at 298.15 K (kcal/mol): -1608.2942718381
Atomization enthalpy at 298.15 K (kcal/mol): -1617.184191841
Atomization free energy at 298.15 K (kcal/mol): -1490.2654765191