Molecule SMILES: CC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 4.25057, 1.59563, 1.33564
Dipole moment mu (Debye): 2.4051
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 917.0752
Zero-point vibrational energy (Hartree): 0.118662
Internal energy at 0 K (Hartree): -362.605696
Internal energy at 298.15 K (Hartree): -362.598704
Enthalpy at 298.15 K (Hartree): -362.59776
Free energy at 298.15 K (Hartree): -362.636818
Heat capacity at 298.15 K (cal/mol K): 26.445
Atomization energy at 0 K (kcal/mol): -1490.1537799171
Atomization energy at 298.15 K (kcal/mol): -1499.098293203
Atomization enthalpy at 298.15 K (kcal/mol): -1507.39584471
Atomization free energy at 298.15 K (kcal/mol): -1389.303670982