Molecule SMILES: OC1C2CC1(CC#N)O2
Rotational constants A, B, C (GHz): 3.44502, 1.13558, 1.02209
Dipole moment mu (Debye): 5.4849
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1166.9041
Zero-point vibrational energy (Hartree): 0.123127
Internal energy at 0 K (Hartree): -437.825788
Internal energy at 298.15 K (Hartree): -437.817562
Enthalpy at 298.15 K (Hartree): -437.816618
Free energy at 298.15 K (Hartree): -437.859085
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1587.7395870341
Atomization energy at 298.15 K (kcal/mol): -1596.7983069581
Atomization enthalpy at 298.15 K (kcal/mol): -1605.688226961
Atomization free energy at 298.15 K (kcal/mol): -1478.871168097