Molecule SMILES: CC12OC3CC1C23C#N
Rotational constants A, B, C (GHz): 2.5293, 1.65392, 1.28202
Dipole moment mu (Debye): 3.588
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1015.4581
Zero-point vibrational energy (Hartree): 0.124362
Internal energy at 0 K (Hartree): -400.70586
Internal energy at 298.15 K (Hartree): -400.69829
Enthalpy at 298.15 K (Hartree): -400.697345
Free energy at 298.15 K (Hartree): -400.737879
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1649.159540445
Atomization energy at 298.15 K (kcal/mol): -1658.630533782
Atomization enthalpy at 298.15 K (kcal/mol): -1667.519826276
Atomization free energy at 298.15 K (kcal/mol): -1539.745188678