Molecule SMILES: CC1CC(OCO1)C#N
Rotational constants A, B, C (GHz): 2.61617, 1.33667, 1.11188
Dipole moment mu (Debye): 2.8921
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1149.4064
Zero-point vibrational energy (Hartree): 0.148484
Internal energy at 0 K (Hartree): -439.103789
Internal energy at 298.15 K (Hartree): -439.095454
Enthalpy at 298.15 K (Hartree): -439.094509
Free energy at 298.15 K (Hartree): -439.136737
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1761.8450966291
Atomization energy at 298.15 K (kcal/mol): -1772.6125235601
Atomization enthalpy at 298.15 K (kcal/mol): -1782.6878080641
Atomization free energy at 298.15 K (kcal/mol): -1639.386715279