Molecule SMILES: OC12CC1OC(C2)C#N
Rotational constants A, B, C (GHz): 3.04305, 1.34702, 1.15489
Dipole moment mu (Debye): 5.2077
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1072.2595
Zero-point vibrational energy (Hartree): 0.124148
Internal energy at 0 K (Hartree): -437.871872
Internal energy at 298.15 K (Hartree): -437.863939
Enthalpy at 298.15 K (Hartree): -437.862994
Free energy at 298.15 K (Hartree): -437.904593
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1616.6577117901
Atomization energy at 298.15 K (kcal/mol): -1625.9002918511
Atomization enthalpy at 298.15 K (kcal/mol): -1634.789584345
Atomization free energy at 298.15 K (kcal/mol): -1507.427847669